Task 38606329
| Name | MCL1_A07_A31_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND6043_0 |
| Workunit | 31560125 |
| Created | 14 Apr 2026, 7:58:05 UTC |
| Sent | 14 Apr 2026, 7:58:11 UTC |
| Report deadline | 19 Apr 2026, 7:58:11 UTC |
| Received | 20 Apr 2026, 8:52:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 623367 |
| Run time | 16 hours 44 min 44 sec |
| CPU time | 15 hours 44 min 31 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 12,067.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 453.48 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:40:19 (83396): wrapper (7.9.26016): starting
04:40:19 (83396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
04:40:22 (83396): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:40:22 (83396): 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\7\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\7\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.
01:58:08 (25136): wrapper (7.9.26016): starting
01:58:08 (25136): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
03:27:29 (25136): C:/Windows/system32/cmd.exe exited; CPU time 5279.781250
03:27:29 (25136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 85758907 bytes.
Dumping objects ->
{1944} normal block at 0x000002A677D651E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1933} normal block at 0x000002A677D652C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1922} normal block at 0x000002A677D65250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1911} normal block at 0x000002A677D65090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1900} normal block at 0x000002A677D64D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1869} normal block at 0x000002A677D50CC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1858} normal block at 0x000002A677D4B4E0, 86 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) : {1855} normal block at 0x000002A677D63F70, 8 bytes long.
Data: < ty > 00 00 74 79 A6 02 00 00
{1055} normal block at 0x000002A677D4C600, 86 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 0x000002A677D645B0, 8 bytes long.
Data: < X w > 80 58 D6 77 A6 02 00 00
{295} normal block at 0x000002A677D4F630, 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 0x000002A677D63930, 16 bytes long.
Data: < W w > 88 57 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A677D63B10, 16 bytes long.
Data: <`W w > 60 57 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A677D60F80, 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 0x000002A677D64560, 16 bytes long.
Data: <8W w > 38 57 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A677D64420, 16 bytes long.
Data: < W w > 10 57 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A677D64600, 16 bytes long.
Data: < V w > E8 56 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A677D63A70, 16 bytes long.
Data: < V w > C0 56 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A677D64DF0, 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 0x000002A677D641A0, 16 bytes long.
Data: <H w > 48 01 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A677D60F20, 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 0x000002A677D64150, 16 bytes long.
Data: < w > 20 01 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A677D63D40, 16 bytes long.
Data: < w > F8 00 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A677D63E30, 16 bytes long.
Data: < w > D0 00 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A677D64510, 16 bytes long.
Data: < w > A8 00 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A677D64380, 16 bytes long.
Data: < w > 80 00 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A677D64100, 16 bytes long.
Data: <X w > 58 00 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A677D615E0, 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 0x000002A677D639D0, 16 bytes long.
Data: <0 w > 30 00 D5 77 A6 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A677D50030, 320 bytes long.
Data: < 9 w w > D0 39 D6 77 A6 02 00 00 E0 15 D6 77 A6 02 00 00
{274} normal block at 0x000002A677D63CF0, 16 bytes long.
Data: < V w > A0 56 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A677D63980, 16 bytes long.
Data: <xV w > 78 56 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A677D60B60, 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 0x000002A677D63CA0, 16 bytes long.
Data: <PV w > 50 56 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A677D60980, 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 0x000002A677D64330, 16 bytes long.
Data: < U w > 98 55 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A677D63DE0, 16 bytes long.
Data: <pU w > 70 55 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A677D647E0, 16 bytes long.
Data: <HU w > 48 55 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A677D64790, 16 bytes long.
Data: < U w > 20 55 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A677D64060, 16 bytes long.
Data: < T w > F8 54 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A677D64740, 16 bytes long.
Data: < T w > D0 54 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A677D641F0, 16 bytes long.
Data: < O w > B0 4F D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A677D64FB0, 40 bytes long.
Data: < A w w > F0 41 D6 77 A6 02 00 00 C0 0C D5 77 A6 02 00 00
{260} normal block at 0x000002A677D643D0, 16 bytes long.
Data: < T w > B0 54 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A677D64240, 16 bytes long.
Data: < T w > 88 54 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A677D609E0, 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 0x000002A677D63D90, 16 bytes long.
Data: <`T w > 60 54 D6 77 A6 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A677D65460, 992 bytes long.
Data: < = w w > 90 3D D6 77 A6 02 00 00 E0 09 D6 77 A6 02 00 00
{92} normal block at 0x000002A677D60CE0, 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 0x000002A677D5D030, 16 bytes long.
Data: < w > 10 B0 D4 77 A6 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002A677D4B010, 40 bytes long.
Data: <0 w w > 30 D0 D5 77 A6 02 00 00 E0 0C D6 77 A6 02 00 00
{69} normal block at 0x000002A677D5DC10, 16 bytes long.
Data: < > 80 EA BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A677D5D9E0, 16 bytes long.
Data: <@ > 40 E9 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A677D5D080, 16 bytes long.
Data: < W > F8 57 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A677D5CFE0, 16 bytes long.
Data: < W > D8 57 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A677D5DBC0, 16 bytes long.
Data: <P > 50 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A677D5D350, 16 bytes long.
Data: <0 > 30 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A677D5D940, 16 bytes long.
Data: < > E0 02 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A677D5D800, 16 bytes long.
Data: < > 10 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A677D5DE90, 16 bytes long.
Data: <p > 70 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A677D5CF40, 16 bytes long.
Data: < > 18 C0 B6 83 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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