Task 38611599
| Name | MCL1_A24_A32_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND4838_1 |
| Workunit | 31563716 |
| Created | 15 Apr 2026, 21:18:38 UTC |
| Sent | 15 Apr 2026, 21:19:00 UTC |
| Report deadline | 20 Apr 2026, 21:19:00 UTC |
| Received | 16 Apr 2026, 10:33:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643666 |
| Run time | 2 hours 39 min 17 sec |
| CPU time | 2 hours 4 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,248.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 508.59 MB |
| Peak swap size | 12.69 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:19:59 (1604): wrapper (7.9.26016): starting
23:19:59 (1604): 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
23:20:00 (1604): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:20:00 (1604): 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:\BOINC\slots\31\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:\BOINC\slots\31\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) : {3835484} normal block at 0x000001E250BAFF90, 8 bytes long.
Data: < aR > 00 00 61 52 E2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001E250C0CAA0, 1080 bytes long.
Data: < C > F4 43 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E250BA1EE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:28:52 (19836): wrapper (7.9.26016): starting
10:28:52 (19836): 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:\BOINC\slots\31\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:33:09 (19836): C:/Windows/system32/cmd.exe exited; CPU time 5412.968750
12:33:09 (19836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 100798091 bytes.
Dumping objects ->
{1920} normal block at 0x00000137CFB14B80, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1909} normal block at 0x00000137CFB112B0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1898} normal block at 0x00000137CFB10FB0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1887} normal block at 0x00000137CFB109B0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1876} normal block at 0x00000137CFB104D0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1845} normal block at 0x00000137CFB14AA0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1834} normal block at 0x00000137CFB0B9F0, 200 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) : {1831} normal block at 0x00000137CFB15700, 8 bytes long.
Data: < 7 > 00 00 F3 CF 37 01 00 00
{1054} normal block at 0x00000137CFB0B060, 200 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 0x00000137CFB15520, 8 bytes long.
Data: <`h 7 > 60 68 B1 CF 37 01 00 00
{295} normal block at 0x00000137CFB012B0, 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 0x00000137CFB16290, 16 bytes long.
Data: <hg 7 > 68 67 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000137CFB161A0, 16 bytes long.
Data: <@g 7 > 40 67 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000137CFB10E30, 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 0x00000137CFB15ED0, 16 bytes long.
Data: < g 7 > 18 67 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000137CFB15660, 16 bytes long.
Data: < f 7 > F0 66 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000137CFB15E80, 16 bytes long.
Data: < f 7 > C8 66 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000137CFB15F20, 16 bytes long.
Data: < f 7 > A0 66 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000137CFB14F70, 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 0x00000137CFB15D90, 16 bytes long.
Data: <( 7 > 28 B4 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000137CFB108F0, 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 0x00000137CFB159D0, 16 bytes long.
Data: < 7 > 00 B4 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000137CFB15480, 16 bytes long.
Data: < 7 > D8 B3 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000137CFB15610, 16 bytes long.
Data: < 7 > B0 B3 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000137CFB16100, 16 bytes long.
Data: < 7 > 88 B3 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000137CFB15CF0, 16 bytes long.
Data: <` 7 > 60 B3 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000137CFB163D0, 16 bytes long.
Data: <8 7 > 38 B3 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000137CFB10B90, 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 0x00000137CFB155C0, 16 bytes long.
Data: < 7 > 10 B3 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000137CFAFB310, 320 bytes long.
Data: < U 7 7 > C0 55 B1 CF 37 01 00 00 90 0B B1 CF 37 01 00 00
{274} normal block at 0x00000137CFB15B10, 16 bytes long.
Data: < f 7 > 80 66 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000137CFB15B60, 16 bytes long.
Data: <Xf 7 > 58 66 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000137CFB10B30, 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 0x00000137CFB15FC0, 16 bytes long.
Data: <0f 7 > 30 66 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000137CFB11370, 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 0x00000137CFB15CA0, 16 bytes long.
Data: <xe 7 > 78 65 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000137CFB154D0, 16 bytes long.
Data: <Pe 7 > 50 65 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000137CFB15890, 16 bytes long.
Data: <(e 7 > 28 65 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000137CFB156B0, 16 bytes long.
Data: < e 7 > 00 65 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000137CFB160B0, 16 bytes long.
Data: < d 7 > D8 64 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000137CFB15AC0, 16 bytes long.
Data: < d 7 > B0 64 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000137CFB15DE0, 16 bytes long.
Data: <0J 7 > 30 4A B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000137CFB14A30, 40 bytes long.
Data: < ] 7 J 7 > E0 5D B1 CF 37 01 00 00 A0 4A B1 CF 37 01 00 00
{260} normal block at 0x00000137CFB15980, 16 bytes long.
Data: < d 7 > 90 64 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000137CFB15570, 16 bytes long.
Data: <hd 7 > 68 64 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000137CFB111F0, 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 0x00000137CFB16060, 16 bytes long.
Data: <@d 7 > 40 64 B1 CF 37 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000137CFB16440, 992 bytes long.
Data: <`` 7 7 > 60 60 B1 CF 37 01 00 00 F0 11 B1 CF 37 01 00 00
{92} normal block at 0x00000137CFB10890, 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 0x00000137CFB0FD80, 16 bytes long.
Data: < 7 > 20 C5 AF CF 37 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000137CFAFC520, 40 bytes long.
Data: < 7 7 > 80 FD B0 CF 37 01 00 00 90 08 B1 CF 37 01 00 00
{69} normal block at 0x00000137CFB0FBF0, 16 bytes long.
Data: < > 80 EA E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000137CFB0F970, 16 bytes long.
Data: <@ > 40 E9 E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000137CFB10190, 16 bytes long.
Data: < W > F8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000137CFB0F8D0, 16 bytes long.
Data: < W > D8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000137CFB0FBA0, 16 bytes long.
Data: <P > 50 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000137CFB0FE20, 16 bytes long.
Data: <0 > 30 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000137CFB0FB50, 16 bytes long.
Data: < > E0 02 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000137CFB0FC90, 16 bytes long.
Data: < > 10 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000137CFB0FB00, 16 bytes long.
Data: <p > 70 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000137CFB0FEC0, 16 bytes long.
Data: < > 18 C0 E0 99 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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