Task 38583280
| Name | HIF2A_A12_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8355_0 |
| Workunit | 31547440 |
| Created | 14 Dec 2025, 0:21:41 UTC |
| Sent | 14 Dec 2025, 0:21:43 UTC |
| Report deadline | 19 Dec 2025, 0:21:43 UTC |
| Received | 14 Dec 2025, 4:04:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 3 hours 40 min 50 sec |
| CPU time | 3 hours 36 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 500.96 MB |
| Peak swap size | 9.53 GB |
| Peak disk usage | 3.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:28:02 (69764): wrapper (7.9.26016): starting
09:28:02 (69764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
09:28:05 (69764): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:28:05 (69764): 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 'I:\BOINC\slots\24\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 'I:\BOINC\slots\24\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.
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
13:03:44 (69764): C:/Windows/system32/cmd.exe exited; CPU time 12975.171875
13:03:44 (69764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 306373755 bytes.
Dumping objects ->
{3835527} normal block at 0x000001EBB81811E0, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835516} normal block at 0x000001EBB82C2350, 32 bytes long.
Data: <HOME=I:\BOINC\sl> 48 4F 4D 45 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835505} normal block at 0x000001EBB82C33D0, 32 bytes long.
Data: <TMP=I:\BOINC\slo> 54 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835494} normal block at 0x000001EBB82C3010, 32 bytes long.
Data: <TEMP=I:\BOINC\sl> 54 45 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835483} normal block at 0x000001EBB82C29B0, 32 bytes long.
Data: <TMPDIR=I:\BOINC\> 54 4D 50 44 49 52 3D 49 3A 5C 42 4F 49 4E 43 5C
{3835452} normal block at 0x000001EBB8180920, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835439} normal block at 0x000001EBB6226BC0, 8 bytes long.
Data: < > 00 00 1D B6 EB 01 00 00
{3834053} normal block at 0x000001EBB6226DF0, 8 bytes long.
Data: < ! > D0 C2 21 B6 EB 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EBB6230DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EBB6231D00, 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 0x000001EBB6231F40, 16 bytes long.
Data: < 6# > 98 36 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EBB6232C10, 16 bytes long.
Data: <p6# > 70 36 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EBB622B8C0, 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 0x000001EBB6232BC0, 16 bytes long.
Data: <H6# > 48 36 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EBB6232B70, 16 bytes long.
Data: < 6# > 20 36 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EBB6232A30, 16 bytes long.
Data: < 5# > F8 35 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EBB62329E0, 16 bytes long.
Data: < 5# > D0 35 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EBB622CAA0, 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 0x000001EBB6232C60, 16 bytes long.
Data: < # > 98 1C 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EBB622B740, 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 0x000001EBB6232170, 16 bytes long.
Data: <p # > 70 1C 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EBB6232620, 16 bytes long.
Data: <H # > 48 1C 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EBB6232080, 16 bytes long.
Data: < # > 20 1C 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EBB6232800, 16 bytes long.
Data: < # > F8 1B 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EBB6232210, 16 bytes long.
Data: < # > D0 1B 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EBB62327B0, 16 bytes long.
Data: < # > A8 1B 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EBB622B4A0, 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 0x000001EBB6231EF0, 16 bytes long.
Data: < # > 80 1B 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EBB6231B80, 320 bytes long.
Data: < # " > F0 1E 23 B6 EB 01 00 00 A0 B4 22 B6 EB 01 00 00
{275} normal block at 0x000001EBB62323F0, 16 bytes long.
Data: < 5# > B0 35 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EBB6231EA0, 16 bytes long.
Data: < 5# > 88 35 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EBB622BDA0, 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 0x000001EBB6232B20, 16 bytes long.
Data: <`5# > 60 35 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EBB622B6E0, 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 0x000001EBB6232350, 16 bytes long.
Data: < 4# > A8 34 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EBB6232530, 16 bytes long.
Data: < 4# > 80 34 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EBB6232760, 16 bytes long.
Data: <X4# > 58 34 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EBB6231E50, 16 bytes long.
Data: <04# > 30 34 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EBB6232710, 16 bytes long.
Data: < 4# > 08 34 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EBB6232030, 16 bytes long.
Data: < 3# > E0 33 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EBB6232670, 16 bytes long.
Data: <@ " > 40 CD 22 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EBB622CD40, 40 bytes long.
Data: <p&# > 70 26 23 B6 EB 01 00 00 20 09 18 B8 EB 01 00 00
{261} normal block at 0x000001EBB6232AD0, 16 bytes long.
Data: < 3# > C0 33 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EBB6232940, 16 bytes long.
Data: < 3# > 98 33 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EBB622BC80, 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 0x000001EBB6232D50, 16 bytes long.
Data: <p3# > 70 33 23 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EBB6233370, 992 bytes long.
Data: <P-# " > 50 2D 23 B6 EB 01 00 00 80 BC 22 B6 EB 01 00 00
{93} normal block at 0x000001EBB622B2C0, 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 0x000001EBB6226260, 16 bytes long.
Data: < " > 00 CF 22 B6 EB 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001EBB622CF00, 40 bytes long.
Data: <`b" " > 60 62 22 B6 EB 01 00 00 C0 B2 22 B6 EB 01 00 00
{68} normal block at 0x000001EBB6226530, 16 bytes long.
Data: < j > 80 EA 6A 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EBB6226A80, 16 bytes long.
Data: <@ j > 40 E9 6A 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EBB62264E0, 16 bytes long.
Data: < Wg > F8 57 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EBB6226B70, 16 bytes long.
Data: < Wg > D8 57 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EBB6226E40, 16 bytes long.
Data: <P g > 50 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EBB6226F30, 16 bytes long.
Data: <0 g > 30 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EBB6226D50, 16 bytes long.
Data: < g > E0 02 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EBB6226490, 16 bytes long.
Data: < g > 10 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EBB6226210, 16 bytes long.
Data: <p g > 70 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EBB6226170, 16 bytes long.
Data: < e > 18 C0 65 0A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra