Task 38581064
| Name | PFKFB3_A11_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2244_0 |
| Workunit | 31545590 |
| Created | 12 Dec 2025, 10:32:37 UTC |
| Sent | 12 Dec 2025, 10:32:40 UTC |
| Report deadline | 17 Dec 2025, 10:32:40 UTC |
| Received | 13 Dec 2025, 11:46:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 8 hours 18 min 10 sec |
| CPU time | 8 hours 12 min 56 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 | 803.79 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 4.28 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:31:46 (51832): wrapper (7.9.26016): starting
12:31:46 (51832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37_equil.pdb
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37_mdlambda.pdb
QB_A11_A37_min.pdb
QB_A11_A37_npt.pdb
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
QB_A11_A37_therm.pdb
run.bat
run.sh
12:31:50 (51832): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:31:50 (51832): 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
20:45:06 (51832): C:/Windows/system32/cmd.exe exited; CPU time 29576.062500
20:45:06 (51832): 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: 674225719 bytes.
Dumping objects ->
{3835527} normal block at 0x000002C6DBB50CA0, 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 0x000002C6DBC925F0, 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 0x000002C6DBC91E10, 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 0x000002C6DBC92BF0, 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 0x000002C6DBC91DB0, 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 0x000002C6DBB511E0, 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 0x000002C6D9B971A0, 8 bytes long.
Data: < ^ > 00 00 5E DB C6 02 00 00
{3834053} normal block at 0x000002C6D9B97470, 8 bytes long.
Data: <@ > 40 EB B5 DB C6 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C6D9BA2060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C6D9B93870, 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 0x000002C6D9BA3410, 16 bytes long.
Data: <8E > 38 45 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C6D9BA37D0, 16 bytes long.
Data: < E > 10 45 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C6D9B9CA60, 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 0x000002C6D9BA3CD0, 16 bytes long.
Data: < D > E8 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C6D9BA3F50, 16 bytes long.
Data: < D > C0 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C6D9BA3C80, 16 bytes long.
Data: < D > 98 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C6D9BA3280, 16 bytes long.
Data: <pD > 70 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C6D9B9D7E0, 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 0x000002C6D9BA3780, 16 bytes long.
Data: <8/ > 38 2F BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C6D9B9CC40, 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 0x000002C6D9BA3370, 16 bytes long.
Data: < / > 10 2F BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C6D9BA3C30, 16 bytes long.
Data: < . > E8 2E BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C6D9BA3320, 16 bytes long.
Data: < . > C0 2E BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C6D9BA3BE0, 16 bytes long.
Data: < . > 98 2E BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C6D9BA3230, 16 bytes long.
Data: <p. > 70 2E BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C6D9BA31E0, 16 bytes long.
Data: <H. > 48 2E BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C6D9B9C280, 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 0x000002C6D9BA30F0, 16 bytes long.
Data: < . > 20 2E BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C6D9BA2E20, 320 bytes long.
Data: < 0 > F0 30 BA D9 C6 02 00 00 80 C2 B9 D9 C6 02 00 00
{275} normal block at 0x000002C6D9BA30A0, 16 bytes long.
Data: <PD > 50 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C6D9BA3550, 16 bytes long.
Data: <(D > 28 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C6D9B9CA00, 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 0x000002C6D9BA32D0, 16 bytes long.
Data: < D > 00 44 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C6D9B9C340, 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 0x000002C6D9BA3460, 16 bytes long.
Data: <HC > 48 43 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C6D9BA3DC0, 16 bytes long.
Data: < C > 20 43 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C6D9BA3B90, 16 bytes long.
Data: < B > F8 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C6D9BA3AF0, 16 bytes long.
Data: < B > D0 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C6D9BA3A50, 16 bytes long.
Data: < B > A8 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C6D9BA3F00, 16 bytes long.
Data: < B > 80 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C6D9BA39B0, 16 bytes long.
Data: <` > 60 DB B9 D9 C6 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C6D9B9DB60, 40 bytes long.
Data: < 9 > B0 39 BA D9 C6 02 00 00 E0 11 B5 DB C6 02 00 00
{261} normal block at 0x000002C6D9BA3A00, 16 bytes long.
Data: <`B > 60 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C6D9BA3EB0, 16 bytes long.
Data: <8B > 38 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C6D9B9C220, 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 0x000002C6D9BA35A0, 16 bytes long.
Data: < B > 10 42 BA D9 C6 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C6D9BA4210, 992 bytes long.
Data: < 5 > A0 35 BA D9 C6 02 00 00 20 C2 B9 D9 C6 02 00 00
{93} normal block at 0x000002C6D9B9C4C0, 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 0x000002C6D9B97B50, 16 bytes long.
Data: < > 20 DD B9 D9 C6 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002C6D9B9DD20, 40 bytes long.
Data: <P{ > 50 7B B9 D9 C6 02 00 00 C0 C4 B9 D9 C6 02 00 00
{68} normal block at 0x000002C6D9B973D0, 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 0x000002C6D9B97560, 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 0x000002C6D9B976F0, 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 0x000002C6D9B97D30, 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 0x000002C6D9B97C90, 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 0x000002C6D9B97E20, 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 0x000002C6D9B977E0, 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 0x000002C6D9B97380, 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 0x000002C6D9B98000, 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 0x000002C6D9B97650, 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>
]]>
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