Task 38610003
| Name | BACE_A05_A03_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND2537_1 |
| Workunit | 31562974 |
| Created | 15 Apr 2026, 5:21:55 UTC |
| Sent | 15 Apr 2026, 5:22:02 UTC |
| Report deadline | 20 Apr 2026, 5:22:02 UTC |
| Received | 17 Apr 2026, 5:44:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 607579 |
| Run time | 3 hours 48 min 31 sec |
| CPU time | 3 hours 47 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,383.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 630.12 MB |
| Peak swap size | 9.82 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:15:59 (27948): wrapper (7.9.26016): starting
12:15:59 (27948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A03_0.pdb
QB_A05_A03_0.xml
QB_A05_A03.inpcrd
QB_A05_A03_input.yaml
QB_A05_A03.pdb
QB_A05_A03.prmtop
QB_A05_A03_sys.xml
run.bat
run.sh
12:16:00 (27948): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:16:00 (27948): 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) : {3835479} normal block at 0x0000017A0930DDF0, 8 bytes long.
Data: < ) z > 00 00 29 09 7A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000017A092FD970, 1080 bytes long.
Data: < a > 80 61 00 00 CD CD CD CD DC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000017A09301760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:06:51 (12380): wrapper (7.9.26016): starting
14:06:51 (12380): 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
16:59:30 (12380): C:/Windows/system32/cmd.exe exited; CPU time 10352.671875
16:59:30 (12380): 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: 216658572 bytes.
Dumping objects ->
{1910} normal block at 0x0000015A112B4EF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x0000015A112B4E10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1888} normal block at 0x0000015A112B4DA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1877} normal block at 0x0000015A112B4C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1866} normal block at 0x0000015A112B4E80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1835} normal block at 0x0000015A112A09F0, 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) : {1822} normal block at 0x0000015A112B5A60, 8 bytes long.
Data: < # Z > 00 00 23 11 5A 01 00 00
{308} normal block at 0x0000015A112B6000, 8 bytes long.
Data: < j+ Z > 80 6A 2B 11 5A 01 00 00
{299} normal block at 0x0000015A112A2000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000015A112B5EC0, 16 bytes long.
Data: < i+ Z > 88 69 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000015A112B5830, 16 bytes long.
Data: <`i+ Z > 60 69 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000015A112B02C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000015A112B57E0, 16 bytes long.
Data: <8i+ Z > 38 69 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000015A112B5790, 16 bytes long.
Data: < i+ Z > 10 69 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000015A112B56F0, 16 bytes long.
Data: < h+ Z > E8 68 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000015A112B5DD0, 16 bytes long.
Data: < h+ Z > C0 68 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000015A112B48D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000015A112B5E20, 16 bytes long.
Data: < ) Z > C8 F4 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000015A112AF720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000015A112B5FB0, 16 bytes long.
Data: < ) Z > A0 F4 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000015A112B56A0, 16 bytes long.
Data: <x ) Z > 78 F4 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015A112B5F60, 16 bytes long.
Data: <P ) Z > 50 F4 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000015A112B5740, 16 bytes long.
Data: <( ) Z > 28 F4 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015A112B65A0, 16 bytes long.
Data: < ) Z > 00 F4 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000015A112B5D80, 16 bytes long.
Data: < ) Z > D8 F3 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000015A112AF8A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000015A112B6550, 16 bytes long.
Data: < ) Z > B0 F3 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000015A1129F3B0, 320 bytes long.
Data: <Pe+ Z * Z > 50 65 2B 11 5A 01 00 00 A0 F8 2A 11 5A 01 00 00
{278} normal block at 0x0000015A112B65F0, 16 bytes long.
Data: < h+ Z > A0 68 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000015A112B6500, 16 bytes long.
Data: <xh+ Z > 78 68 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015A112AFD20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000015A112B5B50, 16 bytes long.
Data: <Ph+ Z > 50 68 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000015A112B0200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000015A112B5D30, 16 bytes long.
Data: < g+ Z > 98 67 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000015A112B64B0, 16 bytes long.
Data: <pg+ Z > 70 67 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000015A112B5AB0, 16 bytes long.
Data: <Hg+ Z > 48 67 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015A112B62D0, 16 bytes long.
Data: < g+ Z > 20 67 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000015A112B6280, 16 bytes long.
Data: < f+ Z > F8 66 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015A112B6320, 16 bytes long.
Data: < f+ Z > D0 66 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015A112B6460, 16 bytes long.
Data: <pK+ Z > 70 4B 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015A112B4B70, 40 bytes long.
Data: <`d+ Z * Z > 60 64 2B 11 5A 01 00 00 F0 09 2A 11 5A 01 00 00
{264} normal block at 0x0000015A112B60A0, 16 bytes long.
Data: < f+ Z > B0 66 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000015A112B6230, 16 bytes long.
Data: < f+ Z > 88 66 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015A112AF5A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000015A112B5880, 16 bytes long.
Data: <`f+ Z > 60 66 2B 11 5A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000015A112B6660, 992 bytes long.
Data: < X+ Z * Z > 80 58 2B 11 5A 01 00 00 A0 F5 2A 11 5A 01 00 00
{96} normal block at 0x0000015A112AF480, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000015A112ADEE0, 16 bytes long.
Data: <` ) Z > 60 E7 29 11 5A 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000015A1129E760, 40 bytes long.
Data: < * Z * Z > E0 DE 2A 11 5A 01 00 00 80 F4 2A 11 5A 01 00 00
{73} normal block at 0x0000015A112AD710, 16 bytes long.
Data: < > 80 EA B4 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000015A112ADA30, 16 bytes long.
Data: <@ > 40 E9 B4 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000015A112AD210, 16 bytes long.
Data: < W > F8 57 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000015A112ADDF0, 16 bytes long.
Data: < W > D8 57 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000015A112ADF80, 16 bytes long.
Data: <P > 50 04 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000015A112AD260, 16 bytes long.
Data: <0 > 30 04 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000015A112AD1C0, 16 bytes long.
Data: < > E0 02 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000015A112AD0D0, 16 bytes long.
Data: < > 10 04 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000015A112AD7B0, 16 bytes long.
Data: <p > 70 04 B1 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000015A112AD850, 16 bytes long.
Data: < > 18 C0 AF F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra