Task 38644936
| Name | cdk8_A16_A14_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND7220_0 |
| Workunit | 31590142 |
| Created | 10 May 2026, 17:47:18 UTC |
| Sent | 10 May 2026, 17:47:20 UTC |
| Report deadline | 15 May 2026, 17:47:20 UTC |
| Received | 11 May 2026, 7:38:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644191 |
| Run time | 10 hours 19 min 11 sec |
| CPU time | 10 hours 13 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,721.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 901.45 MB |
| Peak swap size | 4.03 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:40:12 (13676): wrapper (7.9.26016): starting
22:40:12 (13676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835213} normal block at 0x00000202B857F210, 8 bytes long.
Data: < U > 00 00 55 B8 02 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000202B856DBD0, 1080 bytes long.
Data: <t > 74 1F 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000202B8570CE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:14:14 (8440): wrapper (7.9.26016): starting
23:14:14 (8440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
run.bat
run.sh
23:14:16 (8440): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:14:16 (8440): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1556} normal block at 0x000001E20D2E6D10, 8 bytes long.
Data: < x > 00 00 78 0D E2 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001E20D2E73D0, 1080 bytes long.
Data: < > 18 10 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:19:30 (3816): wrapper (7.9.26016): starting
23:19:30 (3816): 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
09:38:40 (3816): C:/Windows/system32/cmd.exe exited; CPU time 36792.453125
09:38:40 (3816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 494873946 bytes.
Dumping objects ->
{1646} normal block at 0x000002E9D7655A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1635} normal block at 0x000002E9D7655990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1624} normal block at 0x000002E9D76554C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1613} normal block at 0x000002E9D7655530, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1602} normal block at 0x000002E9D7655450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1571} normal block at 0x000002E9D763F770, 64 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 0x000002E9D76407F0, 235 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) : {1557} normal block at 0x000002E9D76569A0, 8 bytes long.
Data: < a > 00 00 61 D7 E9 02 00 00
{935} normal block at 0x000002E9D763B850, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002E9D7656B30, 8 bytes long.
Data: < se > D0 73 65 D7 E9 02 00 00
{298} normal block at 0x000002E9D7642650, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002E9D7656A90, 16 bytes long.
Data: < re > D8 72 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002E9D7656450, 16 bytes long.
Data: < re > B0 72 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002E9D764FED0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002E9D76563B0, 16 bytes long.
Data: < re > 88 72 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002E9D7656A40, 16 bytes long.
Data: <`re > 60 72 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002E9D7656BD0, 16 bytes long.
Data: <8re > 38 72 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002E9D76568B0, 16 bytes long.
Data: < re > 10 72 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002E9D76553E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002E9D7656B80, 16 bytes long.
Data: <(.d > 28 2E 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002E9D764FE70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002E9D7656950, 16 bytes long.
Data: < .d > 00 2E 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002E9D76567C0, 16 bytes long.
Data: < -d > D8 2D 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E9D7656130, 16 bytes long.
Data: < -d > B0 2D 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E9D7656680, 16 bytes long.
Data: < -d > 88 2D 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E9D76560E0, 16 bytes long.
Data: <`-d > 60 2D 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E9D7656C20, 16 bytes long.
Data: <8-d > 38 2D 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E9D764F930, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002E9D7656180, 16 bytes long.
Data: < -d > 10 2D 64 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002E9D7642D10, 320 bytes long.
Data: < ae 0 d > 80 61 65 D7 E9 02 00 00 30 F9 64 D7 E9 02 00 00
{277} normal block at 0x000002E9D76562C0, 16 bytes long.
Data: < qe > F0 71 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E9D7656360, 16 bytes long.
Data: < qe > C8 71 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002E9D764FC30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002E9D7656090, 16 bytes long.
Data: < qe > A0 71 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002E9D76501D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002E9D76566D0, 16 bytes long.
Data: < pe > E8 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E9D7655FF0, 16 bytes long.
Data: < pe > C0 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002E9D7656310, 16 bytes long.
Data: < pe > 98 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E9D76564A0, 16 bytes long.
Data: <ppe > 70 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002E9D7656E00, 16 bytes long.
Data: <Hpe > 48 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E9D7656040, 16 bytes long.
Data: < pe > 20 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E9D7656F40, 16 bytes long.
Data: < Xe > B0 58 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002E9D76558B0, 40 bytes long.
Data: <@oe p c > 40 6F 65 D7 E9 02 00 00 70 F7 63 D7 E9 02 00 00
{263} normal block at 0x000002E9D7656DB0, 16 bytes long.
Data: < pe > 00 70 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E9D7656CC0, 16 bytes long.
Data: < oe > D8 6F 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002E9D764FDB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002E9D7656D60, 16 bytes long.
Data: < oe > B0 6F 65 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002E9D7656FB0, 992 bytes long.
Data: <`me d > 60 6D 65 D7 E9 02 00 00 B0 FD 64 D7 E9 02 00 00
{95} normal block at 0x000002E9D7650470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002E9D764E400, 16 bytes long.
Data: <0 c > 30 D7 63 D7 E9 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002E9D763D730, 40 bytes long.
Data: < d p e > 00 E4 64 D7 E9 02 00 00 70 04 65 D7 E9 02 00 00
{72} normal block at 0x000002E9D764DAA0, 16 bytes long.
Data: < C > 80 EA 43 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002E9D764D820, 16 bytes long.
Data: <@ C > 40 E9 43 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002E9D764DFF0, 16 bytes long.
Data: < W@ > F8 57 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002E9D764DDC0, 16 bytes long.
Data: < W@ > D8 57 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002E9D764D730, 16 bytes long.
Data: <P @ > 50 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002E9D764D6E0, 16 bytes long.
Data: <0 @ > 30 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002E9D764D7D0, 16 bytes long.
Data: < @ > E0 02 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002E9D764E2C0, 16 bytes long.
Data: < @ > 10 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002E9D764E3B0, 16 bytes long.
Data: <p @ > 70 04 40 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002E9D764DF50, 16 bytes long.
Data: < > > 18 C0 3E C8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra