Task 38601632
| Name | p38_A22_A17_r0_1-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND5144_0 |
| Workunit | 31556158 |
| Created | 9 Apr 2026, 15:49:17 UTC |
| Sent | 9 Apr 2026, 15:49:21 UTC |
| Report deadline | 14 Apr 2026, 15:49:21 UTC |
| Received | 10 Apr 2026, 10:20:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648372 |
| Run time | 8 hours 43 min 45 sec |
| CPU time | 8 hours 27 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,745.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 705.39 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 3.78 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:53:25 (16976): wrapper (7.9.26016): starting
18:53:25 (16976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
18:53:27 (16976): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:53:27 (16976): 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\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 'C:\ProgramData\BOINC\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.
08:45:27 (15660): wrapper (7.9.26016): starting
08:45:27 (15660): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:12:00 (15660): C:/Windows/system32/cmd.exe exited; CPU time 15348.546875
13:12:00 (15660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 209054866 bytes.
Dumping objects ->
{1571} normal block at 0x000001E02E775830, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000001E02E775520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x000001E02E775910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1538} normal block at 0x000001E02E775360, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x000001E02E7754B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1496} normal block at 0x000001E02E760430, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x000001E02E75B370, 139 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) : {1482} normal block at 0x000001E02E774810, 8 bytes long.
Data: < t. > 00 00 74 2E E0 01 00 00
{885} normal block at 0x000001E02E75BF30, 139 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001E02E774270, 8 bytes long.
Data: <`^w. > 60 5E 77 2E E0 01 00 00
{294} normal block at 0x000001E02E75F310, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001E02E774F90, 16 bytes long.
Data: <h]w. > 68 5D 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E02E774590, 16 bytes long.
Data: <@]w. > 40 5D 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E02E770CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001E02E774540, 16 bytes long.
Data: < ]w. > 18 5D 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E02E7751C0, 16 bytes long.
Data: < \w. > F0 5C 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E02E774EF0, 16 bytes long.
Data: < \w. > C8 5C 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E02E7744F0, 16 bytes long.
Data: < \w. > A0 5C 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E02E7758A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001E02E774310, 16 bytes long.
Data: < v. > 08 0F 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E02E770520, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001E02E774770, 16 bytes long.
Data: < v. > E0 0E 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E02E774EA0, 16 bytes long.
Data: < v. > B8 0E 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E02E774450, 16 bytes long.
Data: < v. > 90 0E 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E02E774E50, 16 bytes long.
Data: <h v. > 68 0E 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E02E775120, 16 bytes long.
Data: <@ v. > 40 0E 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E02E7742C0, 16 bytes long.
Data: < v. > 18 0E 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E02E770AC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001E02E774DB0, 16 bytes long.
Data: < v. > F0 0D 76 2E E0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E02E760DF0, 320 bytes long.
Data: < Mw. w. > B0 4D 77 2E E0 01 00 00 C0 0A 77 2E E0 01 00 00
{273} normal block at 0x000001E02E774720, 16 bytes long.
Data: < \w. > 80 5C 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E02E774D60, 16 bytes long.
Data: <X\w. > 58 5C 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E02E7704C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001E02E774D10, 16 bytes long.
Data: <0\w. > 30 5C 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E02E770340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001E02E775030, 16 bytes long.
Data: <x[w. > 78 5B 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E02E774CC0, 16 bytes long.
Data: <P[w. > 50 5B 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E02E774C20, 16 bytes long.
Data: <([w. > 28 5B 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E02E774B80, 16 bytes long.
Data: < [w. > 00 5B 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E02E774BD0, 16 bytes long.
Data: < Zw. > D8 5A 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E02E774C70, 16 bytes long.
Data: < Zw. > B0 5A 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E02E7749A0, 16 bytes long.
Data: < Vw. > 00 56 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E02E775600, 40 bytes long.
Data: < Iw. 0 v. > A0 49 77 2E E0 01 00 00 30 04 76 2E E0 01 00 00
{259} normal block at 0x000001E02E774680, 16 bytes long.
Data: < Zw. > 90 5A 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E02E774FE0, 16 bytes long.
Data: <hZw. > 68 5A 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E02E770880, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001E02E774AE0, 16 bytes long.
Data: <@Zw. > 40 5A 77 2E E0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E02E775A40, 992 bytes long.
Data: < Jw. w. > E0 4A 77 2E E0 01 00 00 80 08 77 2E E0 01 00 00
{91} normal block at 0x000001E02E7700A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001E02E76C860, 16 bytes long.
Data: < u. > F0 FF 75 2E E0 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001E02E75FFF0, 40 bytes long.
Data: <` v. w. > 60 C8 76 2E E0 01 00 00 A0 00 77 2E E0 01 00 00
{68} normal block at 0x000001E02E76CE00, 16 bytes long.
Data: < > 80 EA 02 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E02E76CAE0, 16 bytes long.
Data: <@ > 40 E9 02 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E02E76C950, 16 bytes long.
Data: < W > F8 57 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E02E76CCC0, 16 bytes long.
Data: < W > D8 57 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E02E76C9A0, 16 bytes long.
Data: <P > 50 04 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E02E76C810, 16 bytes long.
Data: <0 > 30 04 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E02E76CA90, 16 bytes long.
Data: < > E0 02 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E02E76CDB0, 16 bytes long.
Data: < > 10 04 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E02E76C900, 16 bytes long.
Data: <p > 70 04 FF D8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E02E76D530, 16 bytes long.
Data: < > 18 C0 FD D8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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