Task 38612598
| Name | MCL1_A22_A06_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND0962_0 |
| Workunit | 31565187 |
| Created | 16 Apr 2026, 9:20:05 UTC |
| Sent | 16 Apr 2026, 9:20:07 UTC |
| Report deadline | 21 Apr 2026, 9:20:07 UTC |
| Received | 16 Apr 2026, 19:01:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617454 |
| Run time | 2 hours 27 min 59 sec |
| CPU time | 2 hours 19 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 37,179.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.45 MB |
| Peak swap size | 8.12 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:00:10 (5192): wrapper (7.9.26016): starting
18:00:10 (5192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A06_0.pdb
QB_A22_A06_0.xml
QB_A22_A06.inpcrd
QB_A22_A06_input.yaml
QB_A22_A06.pdb
QB_A22_A06.prmtop
QB_A22_A06_sys.xml
run.bat
run.sh
18:00:11 (5192): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:00:12 (5192): 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\Data\slots\2\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\Data\slots\2\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.
19:38:06 (3008): wrapper (7.9.26016): starting
19:38:06 (3008): 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\Data\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:01:03 (3008): C:/Windows/system32/cmd.exe exited; CPU time 4557.312500
21:01:03 (3008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 89371253 bytes.
Dumping objects ->
{1627} normal block at 0x000002480AF93EA0, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1616} normal block at 0x000002480AF909F0, 32 bytes long.
Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1605} normal block at 0x000002480AF90ED0, 32 bytes long.
Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74
{1594} normal block at 0x000002480AF91590, 32 bytes long.
Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1583} normal block at 0x000002480AF90C30, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1552} normal block at 0x000002480AF93A40, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1541} normal block at 0x000002480AF81610, 141 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) : {1538} normal block at 0x000002480AF960E0, 8 bytes long.
Data: < H > 00 00 F5 0A 48 02 00 00
{915} normal block at 0x000002480AF7D410, 141 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 0x000002480AF95FF0, 8 bytes long.
Data: <0P H > 30 50 F9 0A 48 02 00 00
{295} normal block at 0x000002480AF81980, 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 0x000002480AF96220, 16 bytes long.
Data: <xi H > 78 69 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002480AF95870, 16 bytes long.
Data: <Pi H > 50 69 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002480AF91230, 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 0x000002480AF95D20, 16 bytes long.
Data: <(i H > 28 69 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002480AF96090, 16 bytes long.
Data: < i H > 00 69 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002480AF95AA0, 16 bytes long.
Data: < h H > D8 68 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002480AF95C80, 16 bytes long.
Data: < h H > B0 68 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002480AF93E30, 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 0x000002480AF95820, 16 bytes long.
Data: < H > 98 EF F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002480AF90930, 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 0x000002480AF96180, 16 bytes long.
Data: <p H > 70 EF F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002480AF959B0, 16 bytes long.
Data: <H H > 48 EF F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002480AF95F00, 16 bytes long.
Data: < H > 20 EF F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002480AF95CD0, 16 bytes long.
Data: < H > F8 EE F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002480AF96040, 16 bytes long.
Data: < H > D0 EE F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002480AF95B40, 16 bytes long.
Data: < H > A8 EE F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002480AF91410, 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 0x000002480AF95EB0, 16 bytes long.
Data: < H > 80 EE F7 0A 48 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002480AF7EE80, 320 bytes long.
Data: < ^ H H > B0 5E F9 0A 48 02 00 00 10 14 F9 0A 48 02 00 00
{274} normal block at 0x000002480AF95C30, 16 bytes long.
Data: < h H > 90 68 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002480AF96270, 16 bytes long.
Data: <hh H > 68 68 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002480AF90DB0, 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 0x000002480AF964F0, 16 bytes long.
Data: <@h H > 40 68 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002480AF90D50, 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 0x000002480AF96360, 16 bytes long.
Data: < g H > 88 67 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002480AF961D0, 16 bytes long.
Data: <`g H > 60 67 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002480AF95FA0, 16 bytes long.
Data: <8g H > 38 67 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002480AF96310, 16 bytes long.
Data: < g H > 10 67 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002480AF95E10, 16 bytes long.
Data: < f H > E8 66 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002480AF96400, 16 bytes long.
Data: < f H > C0 66 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002480AF95E60, 16 bytes long.
Data: < ; H > 20 3B F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002480AF93B20, 40 bytes long.
Data: <`^ H @: H > 60 5E F9 0A 48 02 00 00 40 3A F9 0A 48 02 00 00
{260} normal block at 0x000002480AF964A0, 16 bytes long.
Data: < f H > A0 66 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002480AF95F50, 16 bytes long.
Data: <xf H > 78 66 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002480AF916B0, 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 0x000002480AF956E0, 16 bytes long.
Data: <Pf H > 50 66 F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002480AF96650, 992 bytes long.
Data: < V H H > E0 56 F9 0A 48 02 00 00 B0 16 F9 0A 48 02 00 00
{92} normal block at 0x000002480AF90990, 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 0x000002480AF8D590, 16 bytes long.
Data: <P= H > 50 3D F9 0A 48 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002480AF93D50, 40 bytes long.
Data: < H H > 90 D5 F8 0A 48 02 00 00 90 09 F9 0A 48 02 00 00
{69} normal block at 0x000002480AF8D900, 16 bytes long.
Data: < > 80 EA 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002480AF8D5E0, 16 bytes long.
Data: <@ > 40 E9 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002480AF8D680, 16 bytes long.
Data: < W > F8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002480AF8DD60, 16 bytes long.
Data: < W > D8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002480AF8DF40, 16 bytes long.
Data: <P > 50 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002480AF8D4A0, 16 bytes long.
Data: <0 > 30 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002480AF8D3B0, 16 bytes long.
Data: < > E0 02 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002480AF8DDB0, 16 bytes long.
Data: < > 10 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002480AF8DFE0, 16 bytes long.
Data: <p > 70 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002480AF8DA40, 16 bytes long.
Data: < > 18 C0 08 08 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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