Task 38640991
| Name | p38_2_A22_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND4717_0 |
| Workunit | 31588254 |
| Created | 2 May 2026, 3:22:42 UTC |
| Sent | 2 May 2026, 3:22:47 UTC |
| Report deadline | 7 May 2026, 3:22:47 UTC |
| Received | 3 May 2026, 9:25:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 3 hours 59 min 59 sec |
| CPU time | 3 hours 59 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 713.91 MB |
| Peak swap size | 9.89 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:24:24 (33780): wrapper (7.9.26016): starting
18:24:24 (33780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A08_0.pdb
QB_A22_A08_0.xml
QB_A22_A08.inpcrd
QB_A22_A08_input.yaml
QB_A22_A08.pdb
QB_A22_A08.prmtop
QB_A22_A08_sys.xml
run.bat
run.sh
18:24:25 (33780): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:24:25 (33780): 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.
08:26:09 (2288): wrapper (7.9.26016): starting
08:26:09 (2288): 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 "C:\ProgramData\BOINC\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:25:01 (2288): C:/Windows/system32/cmd.exe exited; CPU time 10809.093750
11:25:01 (2288): 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: 169170714 bytes.
Dumping objects ->
{1873} normal block at 0x000001DCE35603C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1862} normal block at 0x000001DCE35606D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x000001DCE3560350, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1840} normal block at 0x000001DCE3560740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x000001DCE35602E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1798} normal block at 0x000001DCE35508A0, 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) : {1785} normal block at 0x000001DCE35661F0, 8 bytes long.
Data: < > 00 00 96 E3 DC 01 00 00
{309} normal block at 0x000001DCE3565570, 8 bytes long.
Data: <`hV > 60 68 56 E3 DC 01 00 00
{300} normal block at 0x000001DCE3552690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001DCE3565AC0, 16 bytes long.
Data: <hgV > 68 67 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DCE3566150, 16 bytes long.
Data: <@gV > 40 67 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DCE35618B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001DCE3565FC0, 16 bytes long.
Data: < gV > 18 67 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DCE3565F20, 16 bytes long.
Data: < fV > F0 66 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DCE3565DE0, 16 bytes long.
Data: < fV > C8 66 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DCE3565E80, 16 bytes long.
Data: < fV > A0 66 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DCE3560660, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001DCE3565A20, 16 bytes long.
Data: <( T > 28 FF 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DCE3561250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001DCE3565B60, 16 bytes long.
Data: < T > 00 FF 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DCE3565520, 16 bytes long.
Data: < T > D8 FE 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DCE3566330, 16 bytes long.
Data: < T > B0 FE 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DCE3565ED0, 16 bytes long.
Data: < T > 88 FE 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DCE3566240, 16 bytes long.
Data: <` T > 60 FE 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DCE35663D0, 16 bytes long.
Data: <8 T > 38 FE 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DCE3560FB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001DCE3565C50, 16 bytes long.
Data: < T > 10 FE 54 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DCE354FE10, 320 bytes long.
Data: <P\V V > 50 5C 56 E3 DC 01 00 00 B0 0F 56 E3 DC 01 00 00
{279} normal block at 0x000001DCE3565E30, 16 bytes long.
Data: < fV > 80 66 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DCE35655C0, 16 bytes long.
Data: <XfV > 58 66 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DCE35616D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001DCE35660B0, 16 bytes long.
Data: <0fV > 30 66 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DCE35610D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001DCE3565D40, 16 bytes long.
Data: <xeV > 78 65 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DCE35657F0, 16 bytes long.
Data: <PeV > 50 65 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DCE3565CF0, 16 bytes long.
Data: <(eV > 28 65 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DCE3565890, 16 bytes long.
Data: < eV > 00 65 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DCE3566290, 16 bytes long.
Data: < dV > D8 64 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DCE3566100, 16 bytes long.
Data: < dV > B0 64 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DCE3565F70, 16 bytes long.
Data: <p V > 70 02 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DCE3560270, 40 bytes long.
Data: <p_V U > 70 5F 56 E3 DC 01 00 00 A0 08 55 E3 DC 01 00 00
{265} normal block at 0x000001DCE35659D0, 16 bytes long.
Data: < dV > 90 64 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DCE35662E0, 16 bytes long.
Data: <hdV > 68 64 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DCE3561190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001DCE3565480, 16 bytes long.
Data: <@dV > 40 64 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DCE3566440, 992 bytes long.
Data: < TV V > 80 54 56 E3 DC 01 00 00 90 11 56 E3 DC 01 00 00
{97} normal block at 0x000001DCE3560E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001DCE355DF00, 16 bytes long.
Data: <p V > 70 09 56 E3 DC 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001DCE3560970, 40 bytes long.
Data: < U V > 00 DF 55 E3 DC 01 00 00 90 0E 56 E3 DC 01 00 00
{74} normal block at 0x000001DCE355DFF0, 16 bytes long.
Data: < l > 80 EA CB 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DCE355D140, 16 bytes long.
Data: <@ l > 40 E9 CB 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DCE355DD20, 16 bytes long.
Data: < W l > F8 57 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DCE355D820, 16 bytes long.
Data: < W l > D8 57 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DCE355DD70, 16 bytes long.
Data: <P l > 50 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DCE355D7D0, 16 bytes long.
Data: <0 l > 30 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DCE355D4B0, 16 bytes long.
Data: < l > E0 02 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DCE355DF50, 16 bytes long.
Data: < l > 10 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DCE355D780, 16 bytes long.
Data: <p l > 70 04 C8 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DCE355DA00, 16 bytes long.
Data: < l > 18 C0 C6 6C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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