Task 38580643
| Name | JNK1_A20_A16_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND2282_1 |
| Workunit | 31545318 |
| Created | 11 Dec 2025, 16:13:04 UTC |
| Sent | 11 Dec 2025, 16:13:06 UTC |
| Report deadline | 16 Dec 2025, 16:13:06 UTC |
| Received | 12 Dec 2025, 5:49:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640941 |
| Run time | 4 hours 42 min 24 sec |
| CPU time | 4 hours 40 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,360.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.17 MB |
| Peak swap size | 19.07 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:33:38 (69692): wrapper (7.9.26016): starting
16:33:38 (69692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16_equil.pdb
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16_mdlambda.pdb
QB_A20_A16_min.pdb
QB_A20_A16_npt.pdb
QB_A20_A16_out_merged_nowater.pdb
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
QB_A20_A16_therm.pdb
run.bat
run.sh
16:33:40 (69692): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:33:40 (69692): 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\3\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\3\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) : {3835115} normal block at 0x000001ADC838D860, 8 bytes long.
Data: < 6 > 00 00 36 C8 AD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001ADC837D600, 1080 bytes long.
Data: < > D8 C7 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ADC83808B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:34:53 (44588): wrapper (7.9.26016): starting
20:34:53 (44588): 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\3\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
00:18:44 (44588): C:/Windows/system32/cmd.exe exited; CPU time 13706.250000
00:18:44 (44588): 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: 263533084 bytes.
Dumping objects ->
{1550} normal block at 0x00000188A48F57D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000188A48F56F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x00000188A48F5140, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x00000188A48F5370, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x00000188A48F5760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x00000188A48DF1A0, 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) : {1462} normal block at 0x00000188A48F6420, 8 bytes long.
Data: < > 00 00 88 A4 88 01 00 00
{304} normal block at 0x00000188A48F63D0, 8 bytes long.
Data: < l > C0 6C 8F A4 88 01 00 00
{295} normal block at 0x00000188A48E2500, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000188A48F5DE0, 16 bytes long.
Data: < k > C8 6B 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000188A48F5F70, 16 bytes long.
Data: < k > A0 6B 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000188A48F0C50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000188A48F6380, 16 bytes long.
Data: <xk > 78 6B 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000188A48F6330, 16 bytes long.
Data: <Pk > 50 6B 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000188A48F62E0, 16 bytes long.
Data: <(k > 28 6B 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000188A48F6830, 16 bytes long.
Data: < k > 00 6B 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000188A48F5680, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000188A48F5AC0, 16 bytes long.
Data: <8 > 38 06 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000188A48F0BF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000188A48F5A70, 16 bytes long.
Data: < > 10 06 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000188A48F6100, 16 bytes long.
Data: < > E8 05 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000188A48F61F0, 16 bytes long.
Data: < > C0 05 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000188A48F5A20, 16 bytes long.
Data: < > 98 05 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000188A48F6290, 16 bytes long.
Data: <p > 70 05 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000188A48F5B60, 16 bytes long.
Data: <H > 48 05 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000188A48F1610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000188A48F5E30, 16 bytes long.
Data: < > 20 05 8E A4 88 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000188A48E0520, 320 bytes long.
Data: <0^ > 30 5E 8F A4 88 01 00 00 10 16 8F A4 88 01 00 00
{274} normal block at 0x00000188A48F59D0, 16 bytes long.
Data: < j > E0 6A 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000188A48F60B0, 16 bytes long.
Data: < j > B8 6A 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000188A48F1070, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000188A48F6150, 16 bytes long.
Data: < j > 90 6A 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000188A48F0A10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000188A48F6010, 16 bytes long.
Data: < i > D8 69 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000188A48F5D90, 16 bytes long.
Data: < i > B0 69 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000188A48F6510, 16 bytes long.
Data: < i > 88 69 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000188A48F5D40, 16 bytes long.
Data: <`i > 60 69 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000188A48F5CF0, 16 bytes long.
Data: <8i > 38 69 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000188A48F6560, 16 bytes long.
Data: < i > 10 69 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000188A48F6240, 16 bytes long.
Data: < S > 00 53 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000188A48F5300, 40 bytes long.
Data: <@b > 40 62 8F A4 88 01 00 00 A0 F1 8D A4 88 01 00 00
{260} normal block at 0x00000188A48F6740, 16 bytes long.
Data: < h > F0 68 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000188A48F61A0, 16 bytes long.
Data: < h > C8 68 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000188A48F15B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000188A48F5930, 16 bytes long.
Data: < h > A0 68 8F A4 88 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000188A48F68A0, 992 bytes long.
Data: <0Y > 30 59 8F A4 88 01 00 00 B0 15 8F A4 88 01 00 00
{92} normal block at 0x00000188A48F0EF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000188A48ED8B0, 16 bytes long.
Data: < > D0 EC 8D A4 88 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000188A48DECD0, 40 bytes long.
Data: < > B0 D8 8E A4 88 01 00 00 F0 0E 8F A4 88 01 00 00
{69} normal block at 0x00000188A48ED5E0, 16 bytes long.
Data: < > 80 EA 9D 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000188A48ED590, 16 bytes long.
Data: <@ > 40 E9 9D 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000188A48ED1D0, 16 bytes long.
Data: < W > F8 57 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000188A48ED770, 16 bytes long.
Data: < W > D8 57 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000188A48EDE50, 16 bytes long.
Data: <P > 50 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000188A48EDC70, 16 bytes long.
Data: <0 > 30 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000188A48ED180, 16 bytes long.
Data: < > E0 02 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000188A48ED6D0, 16 bytes long.
Data: < > 10 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000188A48EDC20, 16 bytes long.
Data: <p > 70 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000188A48EDE00, 16 bytes long.
Data: < > 18 C0 98 0A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra