Task 38583725
| Name | PFKFB3_A12_A18_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND2712_0 |
| Workunit | 31547790 |
| Created | 14 Dec 2025, 14:37:32 UTC |
| Sent | 14 Dec 2025, 14:37:43 UTC |
| Report deadline | 19 Dec 2025, 14:37:43 UTC |
| Received | 14 Dec 2025, 20:27:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 4 hours 36 min 27 sec |
| CPU time | 4 hours 36 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 776.78 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:15:23 (26016): wrapper (7.9.26016): starting
09:15:23 (26016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18_equil.pdb
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18_mdlambda.pdb
QB_A12_A18_min.pdb
QB_A12_A18_npt.pdb
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
QB_A12_A18_therm.pdb
run.bat
run.sh
09:15:25 (26016): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:15:25 (26016): 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 'M:\BOINC\slots\20\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 'M:\BOINC\slots\20\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.
10:01:16 (14180): wrapper (7.9.26016): starting
10:01:16 (14180): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file M:\BOINC\slots\20\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
13:49:07 (14180): C:/Windows/system32/cmd.exe exited; CPU time 14086.703125
13:49:07 (14180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 253870331 bytes.
Dumping objects ->
{1920} normal block at 0x0000021C0F8348E0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1909} normal block at 0x0000021C0F830120, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1898} normal block at 0x0000021C0F82FF40, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1887} normal block at 0x0000021C0F82F6A0, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1876} normal block at 0x0000021C0F82FB80, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{1845} normal block at 0x0000021C0F8349C0, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{1834} normal block at 0x0000021C0F8354B0, 140 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) : {1831} normal block at 0x0000021C0F835CB0, 8 bytes long.
Data: < > 00 00 EC 0F 1C 02 00 00
{1053} normal block at 0x0000021C0F81D340, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x0000021C0F836250, 8 bytes long.
Data: < i > B0 69 83 0F 1C 02 00 00
{300} normal block at 0x0000021C0F822020, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000021C0F8362F0, 16 bytes long.
Data: < h > B8 68 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021C0F8362A0, 16 bytes long.
Data: < h > 90 68 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021C0F82F700, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000021C0F836200, 16 bytes long.
Data: <hh > 68 68 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021C0F835C60, 16 bytes long.
Data: <@h > 40 68 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021C0F835A80, 16 bytes long.
Data: < h > 18 68 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021C0F835C10, 16 bytes long.
Data: < g > F0 67 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021C0F834B10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000021C0F835990, 16 bytes long.
Data: < > 18 08 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021C0F830060, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000021C0F835F30, 16 bytes long.
Data: < > F0 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021C0F835940, 16 bytes long.
Data: < > C8 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021C0F8358F0, 16 bytes long.
Data: < > A0 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021C0F8358A0, 16 bytes long.
Data: <x > 78 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021C0F835E90, 16 bytes long.
Data: <P > 50 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021C0F835BC0, 16 bytes long.
Data: <( > 28 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021C0F82F760, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000021C0F836160, 16 bytes long.
Data: < > 00 07 82 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021C0F820700, 320 bytes long.
Data: <`a ` > 60 61 83 0F 1C 02 00 00 60 F7 82 0F 1C 02 00 00
{279} normal block at 0x0000021C0F835800, 16 bytes long.
Data: < g > D0 67 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021C0F835AD0, 16 bytes long.
Data: < g > A8 67 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021C0F82FD00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000021C0F835A30, 16 bytes long.
Data: < g > 80 67 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021C0F82FA60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000021C0F8355D0, 16 bytes long.
Data: < f > C8 66 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021C0F8361B0, 16 bytes long.
Data: < f > A0 66 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021C0F8360C0, 16 bytes long.
Data: <xf > 78 66 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021C0F835E40, 16 bytes long.
Data: <Pf > 50 66 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021C0F835FD0, 16 bytes long.
Data: <(f > 28 66 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021C0F835850, 16 bytes long.
Data: < f > 00 66 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021C0F835B20, 16 bytes long.
Data: < G > 90 47 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021C0F834790, 40 bytes long.
Data: < [ I > 20 5B 83 0F 1C 02 00 00 C0 49 83 0F 1C 02 00 00
{265} normal block at 0x0000021C0F836070, 16 bytes long.
Data: < e > E0 65 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021C0F836020, 16 bytes long.
Data: < e > B8 65 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021C0F8300C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000021C0F835B70, 16 bytes long.
Data: < e > 90 65 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021C0F836590, 992 bytes long.
Data: <p[ > 70 5B 83 0F 1C 02 00 00 C0 00 83 0F 1C 02 00 00
{97} normal block at 0x0000021C0F82FCA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000021C0F82D550, 16 bytes long.
Data: < J > A0 4A 83 0F 1C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000021C0F834AA0, 40 bytes long.
Data: <P > 50 D5 82 0F 1C 02 00 00 A0 FC 82 0F 1C 02 00 00
{74} normal block at 0x0000021C0F82DF00, 16 bytes long.
Data: < > 80 EA A0 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021C0F82DBE0, 16 bytes long.
Data: <@ > 40 E9 A0 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021C0F82D280, 16 bytes long.
Data: < W > F8 57 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021C0F82D050, 16 bytes long.
Data: < W > D8 57 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021C0F82D690, 16 bytes long.
Data: <P > 50 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021C0F82D8C0, 16 bytes long.
Data: <0 > 30 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021C0F82DEB0, 16 bytes long.
Data: < > E0 02 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021C0F82D6E0, 16 bytes long.
Data: < > 10 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021C0F82D500, 16 bytes long.
Data: <p > 70 04 9D 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021C0F82D4B0, 16 bytes long.
Data: < > 18 C0 9B 8E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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