Task 38606260
| Name | MCL1_A02_A14_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND8443_0 |
| Workunit | 31560064 |
| Created | 14 Apr 2026, 7:53:35 UTC |
| Sent | 14 Apr 2026, 7:54:23 UTC |
| Report deadline | 19 Apr 2026, 7:54:23 UTC |
| Received | 20 Apr 2026, 12:34:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631001 |
| Run time | 5 hours 32 min 54 sec |
| CPU time | 5 hours 23 min |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 13,077.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 471.11 MB |
| Peak swap size | 8.06 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:16:25 (16624): wrapper (7.9.26016): starting
13:16:25 (16624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
run.bat
run.sh
13:16:26 (16624): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:16:26 (16624): 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\1\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\1\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.
14:21:22 (20396): wrapper (7.9.26016): starting
14:21:22 (20396): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:11:00 (20396): C:/Windows/system32/cmd.exe exited; CPU time 9767.093750
17:11:00 (20396): 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: 159589484 bytes.
Dumping objects ->
{1776} normal block at 0x0000013FD17A46C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1765} normal block at 0x0000013FD17A4650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1754} normal block at 0x0000013FD17A4A40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1743} normal block at 0x0000013FD17A4C00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1732} normal block at 0x0000013FD17A45E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1701} normal block at 0x0000013FD17906F0, 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) : {1688} normal block at 0x0000013FD17A6000, 8 bytes long.
Data: < p ? > 00 00 70 D1 3F 01 00 00
{305} normal block at 0x0000013FD17A5EC0, 8 bytes long.
Data: < ez ? > D0 65 7A D1 3F 01 00 00
{296} normal block at 0x0000013FD1791EB0, 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 0x0000013FD17A5E20, 16 bytes long.
Data: < dz ? > D8 64 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000013FD17A5CE0, 16 bytes long.
Data: < dz ? > B0 64 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013FD17A0F00, 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 0x0000013FD17A5BF0, 16 bytes long.
Data: < dz ? > 88 64 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013FD17A5DD0, 16 bytes long.
Data: <`dz ? > 60 64 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013FD17A5D80, 16 bytes long.
Data: <8dz ? > 38 64 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013FD17A5470, 16 bytes long.
Data: < dz ? > 10 64 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013FD17A4AB0, 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 0x0000013FD17A5F60, 16 bytes long.
Data: < x ? > 08 B4 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013FD17A08A0, 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 0x0000013FD17A5600, 16 bytes long.
Data: < x ? > E0 B3 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013FD17A5920, 16 bytes long.
Data: < x ? > B8 B3 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013FD17A5C90, 16 bytes long.
Data: < x ? > 90 B3 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013FD17A53D0, 16 bytes long.
Data: <h x ? > 68 B3 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013FD17A60F0, 16 bytes long.
Data: <@ x ? > 40 B3 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013FD17A59C0, 16 bytes long.
Data: < x ? > 18 B3 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013FD17A1320, 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 0x0000013FD17A60A0, 16 bytes long.
Data: < x ? > F0 B2 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013FD178B2F0, 320 bytes long.
Data: < `z ? z ? > A0 60 7A D1 3F 01 00 00 20 13 7A D1 3F 01 00 00
{275} normal block at 0x0000013FD17A5740, 16 bytes long.
Data: < cz ? > F0 63 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013FD17A56A0, 16 bytes long.
Data: < cz ? > C8 63 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013FD17A11A0, 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 0x0000013FD17A51F0, 16 bytes long.
Data: < cz ? > A0 63 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013FD17A12C0, 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 0x0000013FD17A57E0, 16 bytes long.
Data: < bz ? > E8 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013FD17A54C0, 16 bytes long.
Data: < bz ? > C0 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013FD17A5790, 16 bytes long.
Data: < bz ? > 98 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013FD17A5A10, 16 bytes long.
Data: <pbz ? > 70 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013FD17A5E70, 16 bytes long.
Data: <Hbz ? > 48 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013FD17A58D0, 16 bytes long.
Data: < bz ? > 20 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013FD17A5D30, 16 bytes long.
Data: < Lz ? > E0 4C 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013FD17A4CE0, 40 bytes long.
Data: <0]z ? y ? > 30 5D 7A D1 3F 01 00 00 F0 06 79 D1 3F 01 00 00
{261} normal block at 0x0000013FD17A5C40, 16 bytes long.
Data: < bz ? > 00 62 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013FD17A5BA0, 16 bytes long.
Data: < az ? > D8 61 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013FD17A0CC0, 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 0x0000013FD17A5B00, 16 bytes long.
Data: < az ? > B0 61 7A D1 3F 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000013FD17A61B0, 992 bytes long.
Data: < [z ? z ? > 00 5B 7A D1 3F 01 00 00 C0 0C 7A D1 3F 01 00 00
{93} normal block at 0x0000013FD17A13E0, 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 0x0000013FD179D340, 16 bytes long.
Data: < x ? > E0 C5 78 D1 3F 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000013FD178C5E0, 40 bytes long.
Data: <@ y ? z ? > 40 D3 79 D1 3F 01 00 00 E0 13 7A D1 3F 01 00 00
{70} normal block at 0x0000013FD179D430, 16 bytes long.
Data: < > 80 EA A0 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013FD179D070, 16 bytes long.
Data: <@ > 40 E9 A0 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013FD179CFD0, 16 bytes long.
Data: < W > F8 57 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013FD179D660, 16 bytes long.
Data: < W > D8 57 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013FD179D7F0, 16 bytes long.
Data: <P > 50 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013FD179D6B0, 16 bytes long.
Data: <0 > 30 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013FD179D110, 16 bytes long.
Data: < > E0 02 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013FD179CF80, 16 bytes long.
Data: < > 10 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013FD179D700, 16 bytes long.
Data: <p > 70 04 9D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013FD179CF30, 16 bytes long.
Data: < > 18 C0 9B D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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