Task 38609633
| Name | MCL1_A41_A16_r0_4-QUICO_ATM_OpenFF_MCL1-1-6-RND3396_1 |
| Workunit | 31562641 |
| Created | 15 Apr 2026, 1:21:25 UTC |
| Sent | 15 Apr 2026, 1:21:38 UTC |
| Report deadline | 20 Apr 2026, 1:21:38 UTC |
| Received | 15 Apr 2026, 18:21:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642213 |
| Run time | 5 hours 26 min 55 sec |
| CPU time | 5 hours 10 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,952.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 442.39 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:38:41 (9464): wrapper (7.9.26016): starting
20:38:41 (9464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
20:38:42 (9464): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:38:42 (9464): 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\3\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\3\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.
10:34:41 (16560): wrapper (7.9.26016): starting
10:34:41 (16560): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
13:21:01 (16560): C:/Windows/system32/cmd.exe exited; CPU time 9387.984375
13:21:01 (16560): 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: 150074494 bytes.
Dumping objects ->
{1674} normal block at 0x0000018F30CB3BD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1663} normal block at 0x0000018F30CB37E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1652} normal block at 0x0000018F30CB3D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1641} normal block at 0x0000018F30CB3E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1630} normal block at 0x0000018F30CB38C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1599} normal block at 0x0000018F30C9F2B0, 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) : {1586} normal block at 0x0000018F30CB61D0, 8 bytes long.
Data: < 1 > 00 00 1A 31 8F 01 00 00
{305} normal block at 0x0000018F30CB5690, 8 bytes long.
Data: < g 0 > A0 67 CB 30 8F 01 00 00
{296} normal block at 0x0000018F30CA2220, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000018F30CB5D70, 16 bytes long.
Data: < f 0 > A8 66 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018F30CB5E60, 16 bytes long.
Data: < f 0 > 80 66 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018F30CB0890, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000018F30CB5D20, 16 bytes long.
Data: <Xf 0 > 58 66 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018F30CB6090, 16 bytes long.
Data: <0f 0 > 30 66 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018F30CB5B90, 16 bytes long.
Data: < f 0 > 08 66 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018F30CB5640, 16 bytes long.
Data: < e 0 > E0 65 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018F30CB3C40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000018F30CB5870, 16 bytes long.
Data: <H 0 > 48 07 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018F30CB1730, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000018F30CB5A00, 16 bytes long.
Data: < 0 > 20 07 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018F30CB5B40, 16 bytes long.
Data: < 0 > F8 06 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018F30CB5E10, 16 bytes long.
Data: < 0 > D0 06 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018F30CB55A0, 16 bytes long.
Data: < 0 > A8 06 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018F30CB5F50, 16 bytes long.
Data: < 0 > 80 06 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018F30CB5A50, 16 bytes long.
Data: <X 0 > 58 06 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018F30CB0FB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000018F30CB6180, 16 bytes long.
Data: <0 0 > 30 06 CA 30 8F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018F30CA0630, 320 bytes long.
Data: < a 0 0 > 80 61 CB 30 8F 01 00 00 B0 0F CB 30 8F 01 00 00
{275} normal block at 0x0000018F30CB5550, 16 bytes long.
Data: < e 0 > C0 65 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018F30CB5FA0, 16 bytes long.
Data: < e 0 > 98 65 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018F30CB13D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000018F30CB5820, 16 bytes long.
Data: <pe 0 > 70 65 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018F30CB0CB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000018F30CB5C80, 16 bytes long.
Data: < d 0 > B8 64 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018F30CB5CD0, 16 bytes long.
Data: < d 0 > 90 64 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018F30CB62C0, 16 bytes long.
Data: <hd 0 > 68 64 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018F30CB5910, 16 bytes long.
Data: <@d 0 > 40 64 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018F30CB5AA0, 16 bytes long.
Data: < d 0 > 18 64 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018F30CB6270, 16 bytes long.
Data: < c 0 > F0 63 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018F30CB5500, 16 bytes long.
Data: <p> 0 > 70 3E CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018F30CB3E70, 40 bytes long.
Data: < U 0 0 > 00 55 CB 30 8F 01 00 00 B0 F2 C9 30 8F 01 00 00
{261} normal block at 0x0000018F30CB54B0, 16 bytes long.
Data: < c 0 > D0 63 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018F30CB5BE0, 16 bytes long.
Data: < c 0 > A8 63 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018F30CB16D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000018F30CB5960, 16 bytes long.
Data: < c 0 > 80 63 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018F30CB6380, 992 bytes long.
Data: <`Y 0 0 > 60 59 CB 30 8F 01 00 00 D0 16 CB 30 8F 01 00 00
{93} normal block at 0x0000018F30CB0F50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000018F30CAD2E0, 16 bytes long.
Data: <P8 0 > 50 38 CB 30 8F 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000018F30CB3850, 40 bytes long.
Data: < 0 P 0 > E0 D2 CA 30 8F 01 00 00 50 0F CB 30 8F 01 00 00
{70} normal block at 0x0000018F30CAD8D0, 16 bytes long.
Data: < > 80 EA BA FA F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018F30CAD150, 16 bytes long.
Data: <@ > 40 E9 BA FA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018F30CAD9C0, 16 bytes long.
Data: < W > F8 57 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018F30CAD100, 16 bytes long.
Data: < W > D8 57 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018F30CAD470, 16 bytes long.
Data: <P > 50 04 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018F30CADF10, 16 bytes long.
Data: <0 > 30 04 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018F30CAD0B0, 16 bytes long.
Data: < > E0 02 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018F30CAD6A0, 16 bytes long.
Data: < > 10 04 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018F30CAD880, 16 bytes long.
Data: <p > 70 04 B7 FA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018F30CADD30, 16 bytes long.
Data: < > 18 C0 B5 FA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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