Task 38583652
| Name | PFKFB3_A27_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND4103_0 |
| Workunit | 31547731 |
| Created | 14 Dec 2025, 12:02:30 UTC |
| Sent | 14 Dec 2025, 12:02:36 UTC |
| Report deadline | 19 Dec 2025, 12:02:36 UTC |
| Received | 17 Dec 2025, 16:08:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644324 |
| Run time | 14 hours 31 min 47 sec |
| CPU time | 13 hours 56 min 20 sec |
| 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 | 713.63 MB |
| Peak swap size | 2.34 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:21:38 (3140): wrapper (7.9.26016): starting
20:21:38 (3140): 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
20:21:42 (3140): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:42 (3140): 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
10:51:37 (3140): C:/Windows/system32/cmd.exe exited; CPU time 50180.062500
10:51:37 (3140): 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: 659441901 bytes.
Dumping objects ->
{3835605} normal block at 0x0000025C97634660, 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 0x0000025C97634900, 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 0x0000025C97635150, 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 0x0000025C97634AC0, 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 0x0000025C957FA2D0, 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 0x0000025C97599930, 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 0x0000025C97637610, 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 0x0000025C957F64E0, 8 bytes long.
Data: < y \ > 00 00 79 95 5C 02 00 00
{3834750} normal block at 0x0000025C97636F90, 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 0x0000025C957F63F0, 8 bytes long.
Data: < G \ > B0 47 17 97 5C 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025C957FDE60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000025C957EB460, 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 0x0000025C95801440, 16 bytes long.
Data: < * \ > A8 2A 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025C95801E40, 16 bytes long.
Data: < * \ > 80 2A 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025C957FC030, 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 0x0000025C958013F0, 16 bytes long.
Data: <X* \ > 58 2A 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025C958013A0, 16 bytes long.
Data: <0* \ > 30 2A 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025C95802160, 16 bytes long.
Data: < * \ > 08 2A 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000025C95802110, 16 bytes long.
Data: < ) \ > E0 29 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025C957FA1F0, 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 0x0000025C95801AD0, 16 bytes long.
Data: <( \ > 28 B4 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025C957FBFD0, 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 0x0000025C95801DF0, 16 bytes long.
Data: < \ > 00 B4 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025C95801940, 16 bytes long.
Data: < \ > D8 B3 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025C958020C0, 16 bytes long.
Data: < \ > B0 B3 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025C958016C0, 16 bytes long.
Data: < \ > 88 B3 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025C95801D50, 16 bytes long.
Data: <` \ > 60 B3 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000025C95802070, 16 bytes long.
Data: <8 \ > 38 B3 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025C957FBCD0, 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 0x0000025C958018A0, 16 bytes long.
Data: < \ > 10 B3 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000025C957FB310, 320 bytes long.
Data: < \ \ > A0 18 80 95 5C 02 00 00 D0 BC 7F 95 5C 02 00 00
{270} normal block at 0x0000025C95801A80, 16 bytes long.
Data: < ) \ > C0 29 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025C95801850, 16 bytes long.
Data: < ) \ > 98 29 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025C957FBA30, 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 0x0000025C958012B0, 16 bytes long.
Data: <p) \ > 70 29 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025C957FB670, 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 0x0000025C95801D00, 16 bytes long.
Data: < ( \ > B8 28 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025C95801FD0, 16 bytes long.
Data: < ( \ > 90 28 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025C95801A30, 16 bytes long.
Data: <h( \ > 68 28 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025C95801760, 16 bytes long.
Data: <@( \ > 40 28 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025C95801670, 16 bytes long.
Data: < ( \ > 18 28 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000025C95801490, 16 bytes long.
Data: < ' \ > F0 27 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025C95801E90, 16 bytes long.
Data: <0 \ > 30 A7 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000025C957FA730, 40 bytes long.
Data: < \ 0 Y \ > 90 1E 80 95 5C 02 00 00 30 99 59 97 5C 02 00 00
{256} normal block at 0x0000025C95801350, 16 bytes long.
Data: < ' \ > D0 27 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000025C958019E0, 16 bytes long.
Data: < ' \ > A8 27 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000025C957FB610, 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 0x0000025C95801300, 16 bytes long.
Data: < ' \ > 80 27 80 95 5C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000025C95802780, 992 bytes long.
Data: < \ \ > 00 13 80 95 5C 02 00 00 10 B6 7F 95 5C 02 00 00
{88} normal block at 0x0000025C957FBAF0, 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 0x0000025C957F65D0, 16 bytes long.
Data: < \ > 10 A8 7F 95 5C 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000025C957FA810, 40 bytes long.
Data: < e \ \ > D0 65 7F 95 5C 02 00 00 F0 BA 7F 95 5C 02 00 00
{63} normal block at 0x0000025C957F6490, 16 bytes long.
Data: < x > 80 EA BC 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025C957F63A0, 16 bytes long.
Data: <@ x > 40 E9 BC 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025C957F6440, 16 bytes long.
Data: < W x > F8 57 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025C957F6530, 16 bytes long.
Data: < W x > D8 57 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000025C957F6E40, 16 bytes long.
Data: <P x > 50 04 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000025C957F6300, 16 bytes long.
Data: <0 x > 30 04 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000025C957F68A0, 16 bytes long.
Data: < x > E0 02 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000025C957F6030, 16 bytes long.
Data: < x > 10 04 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000025C957F5FE0, 16 bytes long.
Data: <p x > 70 04 B9 78 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000025C957F6A30, 16 bytes long.
Data: < x > 18 C0 B7 78 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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