Task 38604383
| Name | MCL1_A35_A06_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3153_0 |
| Workunit | 31558511 |
| Created | 12 Apr 2026, 0:10:42 UTC |
| Sent | 12 Apr 2026, 0:10:46 UTC |
| Report deadline | 17 Apr 2026, 0:10:46 UTC |
| Received | 12 Apr 2026, 12:05:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632045 |
| Run time | 4 hours 57 min 38 sec |
| CPU time | 4 hours 41 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,876.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 476.20 MB |
| Peak swap size | 8.04 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:13:29 (20912): wrapper (7.9.26016): starting
09:13:29 (20912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
09:13:31 (20912): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:13:31 (20912): 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.
17:11:40 (18752): wrapper (7.9.26016): starting
17:11:40 (18752): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
21:03:43 (18752): C:/Windows/system32/cmd.exe exited; CPU time 13064.468750
21:03:43 (18752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 320808498 bytes.
Dumping objects ->
{1841} normal block at 0x000001E496C9A380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1830} normal block at 0x000001E496C9A620, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1819} normal block at 0x000001E496C9A5B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1808} normal block at 0x000001E496C9A2A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1797} normal block at 0x000001E496C9A540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1766} normal block at 0x000001E496C99E80, 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) : {1753} normal block at 0x000001E496CA0C00, 8 bytes long.
Data: < > 00 00 12 97 E4 01 00 00
{305} normal block at 0x000001E496CA05C0, 8 bytes long.
Data: < > 00 13 CA 96 E4 01 00 00
{296} normal block at 0x000001E496C82D10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E496CA1010, 16 bytes long.
Data: < > F8 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E496CA0430, 16 bytes long.
Data: < > D0 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E496C98E70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E496CA0340, 16 bytes long.
Data: < > A8 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E496CA0840, 16 bytes long.
Data: < > 80 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E496CA0E80, 16 bytes long.
Data: <X > 58 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E496CA0B60, 16 bytes long.
Data: <0 > 30 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E496C9A230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E496CA0570, 16 bytes long.
Data: < > 18 9E C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E496C98570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E496CA0E30, 16 bytes long.
Data: < > F0 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E496CA04D0, 16 bytes long.
Data: < > C8 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E496CA0610, 16 bytes long.
Data: < > A0 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E496CA0B10, 16 bytes long.
Data: <x > 78 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E496CA1290, 16 bytes long.
Data: <P > 50 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E496CA0BB0, 16 bytes long.
Data: <( > 28 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E496C98FF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E496CA07A0, 16 bytes long.
Data: < > 00 9D C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E496C99D00, 320 bytes long.
Data: < > A0 07 CA 96 E4 01 00 00 F0 8F C9 96 E4 01 00 00
{275} normal block at 0x000001E496CA0520, 16 bytes long.
Data: < > 10 01 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E496CA0CA0, 16 bytes long.
Data: < > E8 00 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E496C98F90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E496CA0700, 16 bytes long.
Data: < > C0 00 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E496C98C90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E496CA0F20, 16 bytes long.
Data: < > 08 00 CA 96 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E496CA1150, 16 bytes long.
Data: < > E0 FF C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E496CA0750, 16 bytes long.
Data: < > B8 FF C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E496CA0DE0, 16 bytes long.
Data: < > 90 FF C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E496C9B7C0, 16 bytes long.
Data: <h > 68 FF C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E496C9B770, 16 bytes long.
Data: <@ > 40 FF C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E496C9B4F0, 16 bytes long.
Data: < > 90 A6 C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E496C9A690, 40 bytes long.
Data: < > F0 B4 C9 96 E4 01 00 00 80 9E C9 96 E4 01 00 00
{261} normal block at 0x000001E496C9B450, 16 bytes long.
Data: < > 20 FF C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E496C9AD20, 16 bytes long.
Data: < > F8 FE C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E496C99290, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E496C9ACD0, 16 bytes long.
Data: < > D0 FE C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E496C9FED0, 992 bytes long.
Data: < > D0 AC C9 96 E4 01 00 00 90 92 C9 96 E4 01 00 00
{93} normal block at 0x000001E496C99230, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E496C9B0E0, 16 bytes long.
Data: < > E0 A0 C9 96 E4 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E496C9A0E0, 40 bytes long.
Data: < 0 > E0 B0 C9 96 E4 01 00 00 30 92 C9 96 E4 01 00 00
{68} normal block at 0x000001E496C9AB40, 16 bytes long.
Data: < > 80 EA DF 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E496C9B8B0, 16 bytes long.
Data: <@ > 40 E9 DF 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E496C9B180, 16 bytes long.
Data: < W > F8 57 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E496C9AE60, 16 bytes long.
Data: < W > D8 57 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E496C9B4A0, 16 bytes long.
Data: <P > 50 04 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E496C9AD70, 16 bytes long.
Data: <0 > 30 04 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E496C9B2C0, 16 bytes long.
Data: < > E0 02 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E496C9B360, 16 bytes long.
Data: < > 10 04 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E496C9AFF0, 16 bytes long.
Data: <p > 70 04 DC 00 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E496C9B9A0, 16 bytes long.
Data: < > 18 C0 DA 00 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra