Task 38584402
| Name | PFKFB3_A27_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4103_0 |
| Workunit | 31547969 |
| Created | 17 Dec 2025, 16:08:54 UTC |
| Sent | 17 Dec 2025, 16:08:56 UTC |
| Report deadline | 22 Dec 2025, 16:08:56 UTC |
| Received | 18 Dec 2025, 6:45:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644324 |
| Run time | 14 hours 31 min 7 sec |
| CPU time | 13 hours 54 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,998.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 712.26 MB |
| Peak swap size | 2.33 GB |
| Peak disk usage | 3.72 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:13:22 (21000): wrapper (7.9.26016): starting
00:13:23 (21000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
00:13:27 (21000): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:13:27 (21000): 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.
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
14:42:39 (21000): C:/Windows/system32/cmd.exe exited; CPU time 50040.687500
14:42:39 (21000): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 660413123 bytes.
Dumping objects ->
{3835605} normal block at 0x00000203902C4D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835594} normal block at 0x00000203902C5320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835583} normal block at 0x00000203902C5160, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835572} normal block at 0x00000203902C4910, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835561} normal block at 0x000002038E38A4F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835530} normal block at 0x0000020390229E30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835519} normal block at 0x00000203902C6BD0, 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) : {3835515} normal block at 0x000002038E385EE0, 8 bytes long.
Data: < > 00 00 D2 8F 03 02 00 00
{3834750} normal block at 0x00000203902C6B00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3834033} normal block at 0x000002038E386750, 8 bytes long.
Data: < G > B0 47 18 90 03 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002038E38D360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002038E37B890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000002038E391390, 16 bytes long.
Data: <h(9 > 68 28 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002038E3912F0, 16 bytes long.
Data: <@(9 > 40 28 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002038E38C030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000002038E391340, 16 bytes long.
Data: < (9 > 18 28 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002038E391110, 16 bytes long.
Data: < '9 > F0 27 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002038E3910C0, 16 bytes long.
Data: < '9 > C8 27 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002038E390FD0, 16 bytes long.
Data: < '9 > A0 27 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002038E38A3A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000002038E391F20, 16 bytes long.
Data: < 8 > E8 B1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002038E38B6D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000002038E391890, 16 bytes long.
Data: < 8 > C0 B1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002038E391ED0, 16 bytes long.
Data: < 8 > 98 B1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002038E3913E0, 16 bytes long.
Data: <p 8 > 70 B1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002038E391840, 16 bytes long.
Data: <H 8 > 48 B1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002038E391E80, 16 bytes long.
Data: < 8 > 20 B1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002038E391E30, 16 bytes long.
Data: < 8 > F8 B0 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002038E38B490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000002038E391CF0, 16 bytes long.
Data: < 8 > D0 B0 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002038E38B0D0, 320 bytes long.
Data: < 9 8 > F0 1C 39 8E 03 02 00 00 90 B4 38 8E 03 02 00 00
{270} normal block at 0x000002038E391C50, 16 bytes long.
Data: < '9 > 80 27 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002038E3917F0, 16 bytes long.
Data: <X'9 > 58 27 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002038E38B5B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000002038E391C00, 16 bytes long.
Data: <0'9 > 30 27 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002038E38B310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000002038E391250, 16 bytes long.
Data: <x&9 > 78 26 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002038E391BB0, 16 bytes long.
Data: <P&9 > 50 26 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002038E391700, 16 bytes long.
Data: <(&9 > 28 26 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002038E391A70, 16 bytes long.
Data: < &9 > 00 26 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002038E391B10, 16 bytes long.
Data: < %9 > D8 25 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002038E3917A0, 16 bytes long.
Data: < %9 > B0 25 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002038E3914D0, 16 bytes long.
Data: < 8 > E0 A1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002038E38A1E0, 40 bytes long.
Data: < 9 0 " > D0 14 39 8E 03 02 00 00 30 9E 22 90 03 02 00 00
{256} normal block at 0x000002038E391160, 16 bytes long.
Data: < %9 > 90 25 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002038E391DE0, 16 bytes long.
Data: <h%9 > 68 25 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002038E38B3D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000002038E391610, 16 bytes long.
Data: <@%9 > 40 25 39 8E 03 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002038E392540, 992 bytes long.
Data: < 9 8 > 10 16 39 8E 03 02 00 00 D0 B3 38 8E 03 02 00 00
{88} normal block at 0x000002038E38BB50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000002038E386430, 16 bytes long.
Data: < 8 > 00 A1 38 8E 03 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002038E38A100, 40 bytes long.
Data: <0d8 P 8 > 30 64 38 8E 03 02 00 00 50 BB 38 8E 03 02 00 00
{63} normal block at 0x000002038E386340, 16 bytes long.
Data: < Z > 80 EA 5A D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002038E386890, 16 bytes long.
Data: <@ Z > 40 E9 5A D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002038E386480, 16 bytes long.
Data: < WW > F8 57 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002038E386610, 16 bytes long.
Data: < WW > D8 57 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002038E385F30, 16 bytes long.
Data: <P W > 50 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002038E3867F0, 16 bytes long.
Data: <0 W > 30 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002038E3862F0, 16 bytes long.
Data: < W > E0 02 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002038E386B10, 16 bytes long.
Data: < W > 10 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002038E386390, 16 bytes long.
Data: <p W > 70 04 57 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002038E3862A0, 16 bytes long.
Data: < U > 18 C0 55 D1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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