Task 38598439
| Name | BACE_A32_A35_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND0754_6 |
| Workunit | 31552936 |
| Created | 8 Apr 2026, 9:50:25 UTC |
| Sent | 8 Apr 2026, 9:53:30 UTC |
| Report deadline | 13 Apr 2026, 9:53:30 UTC |
| Received | 9 Apr 2026, 6:34:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630621 |
| Run time | 3 hours 20 min 46 sec |
| CPU time | 3 hours 20 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,489.65 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.30 MB |
| Peak swap size | 11.35 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:20:40 (47556): wrapper (7.9.26016): starting
04:20:40 (47556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A35_0.pdb
QB_A32_A35_0.xml
QB_A32_A35.inpcrd
QB_A32_A35_input.yaml
QB_A32_A35.pdb
QB_A32_A35.prmtop
QB_A32_A35_sys.xml
run.bat
run.sh
04:20:41 (47556): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:20:41 (47556): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835200} normal block at 0x0000021BDD4BEA70, 8 bytes long.
Data: < > 00 00 02 DF 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000021BDD4AE670, 1080 bytes long.
Data: < o > A4 6F 01 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021BDD4B1A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:45:00 (86400): wrapper (7.9.26016): starting
23:45:00 (86400): 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\0\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
00:34:22 (86400): C:/Windows/system32/cmd.exe exited; CPU time 3005.609375
00:34:22 (86400): 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: 86217760 bytes.
Dumping objects ->
{1629} normal block at 0x000002692FE68000, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1618} normal block at 0x000002692FE683F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1607} normal block at 0x000002692FE681C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1596} normal block at 0x000002692FE68150, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000002692FE68700, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1554} normal block at 0x000002692FE501F0, 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) : {1541} normal block at 0x000002692FE67220, 8 bytes long.
Data: < A0i > 00 00 41 30 69 02 00 00
{310} normal block at 0x000002692FE671D0, 8 bytes long.
Data: < /i > C0 87 E6 2F 69 02 00 00
{301} normal block at 0x000002692FE52B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000002692FE67180, 16 bytes long.
Data: < ~ /i > B8 7E E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002692FE670E0, 16 bytes long.
Data: < ~ /i > 90 7E E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002692FE61120, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002692FE66FA0, 16 bytes long.
Data: <h~ /i > 68 7E E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002692FE67630, 16 bytes long.
Data: <@~ /i > 40 7E E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002692FE67040, 16 bytes long.
Data: < ~ /i > 18 7E E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002692FE66C80, 16 bytes long.
Data: < } /i > F0 7D E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002692FE68230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002692FE66FF0, 16 bytes long.
Data: < /i > C8 D4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002692FE61600, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002692FE667D0, 16 bytes long.
Data: < /i > A0 D4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002692FE67130, 16 bytes long.
Data: <x /i > 78 D4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002692FE66910, 16 bytes long.
Data: <P /i > 50 D4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002692FE668C0, 16 bytes long.
Data: <( /i > 28 D4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002692FE66F50, 16 bytes long.
Data: < /i > 00 D4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002692FE674F0, 16 bytes long.
Data: < /i > D8 D3 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002692FE60A60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002692FE66C30, 16 bytes long.
Data: < /i > B0 D3 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002692FE4D3B0, 320 bytes long.
Data: <0l /i ` /i > 30 6C E6 2F 69 02 00 00 60 0A E6 2F 69 02 00 00
{280} normal block at 0x000002692FE66BE0, 16 bytes long.
Data: < } /i > D0 7D E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002692FE67400, 16 bytes long.
Data: < } /i > A8 7D E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002692FE610C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002692FE66EB0, 16 bytes long.
Data: < } /i > 80 7D E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002692FE61840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002692FE66A50, 16 bytes long.
Data: < | /i > C8 7C E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002692FE66F00, 16 bytes long.
Data: < | /i > A0 7C E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002692FE67360, 16 bytes long.
Data: <x| /i > 78 7C E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002692FE674A0, 16 bytes long.
Data: <P| /i > 50 7C E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002692FE67090, 16 bytes long.
Data: <(| /i > 28 7C E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002692FE67450, 16 bytes long.
Data: < | /i > 00 7C E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002692FE66E60, 16 bytes long.
Data: < /i > 10 D0 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002692FE4D010, 40 bytes long.
Data: <`n /i /i > 60 6E E6 2F 69 02 00 00 F0 01 E5 2F 69 02 00 00
{266} normal block at 0x000002692FE66DC0, 16 bytes long.
Data: < { /i > E0 7B E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002692FE66D70, 16 bytes long.
Data: < { /i > B8 7B E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002692FE61720, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002692FE66E10, 16 bytes long.
Data: < { /i > 90 7B E6 2F 69 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002692FE67B90, 992 bytes long.
Data: < n /i /i > 10 6E E6 2F 69 02 00 00 20 17 E6 2F 69 02 00 00
{98} normal block at 0x000002692FE60DC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002692FE5F560, 16 bytes long.
Data: <` /i > 60 F4 E4 2F 69 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002692FE4F460, 40 bytes long.
Data: <` /i /i > 60 F5 E5 2F 69 02 00 00 C0 0D E6 2F 69 02 00 00
{75} normal block at 0x000002692FE5EE30, 16 bytes long.
Data: < < > 80 EA A8 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002692FE5F3D0, 16 bytes long.
Data: <@ < > 40 E9 A8 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002692FE5F5B0, 16 bytes long.
Data: < W < > F8 57 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002692FE5F150, 16 bytes long.
Data: < W < > D8 57 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002692FE5F330, 16 bytes long.
Data: <P < > 50 04 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002692FE5F2E0, 16 bytes long.
Data: <0 < > 30 04 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002692FE5F240, 16 bytes long.
Data: < < > E0 02 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002692FE5EC50, 16 bytes long.
Data: < < > 10 04 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002692FE5ECF0, 16 bytes long.
Data: <p < > 70 04 A5 3C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002692FE5E9D0, 16 bytes long.
Data: < < > 18 C0 A3 3C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra