Task 38581214
| Name | PFKFB3_A27_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2686_0 |
| Workunit | 31545740 |
| Created | 12 Dec 2025, 10:39:13 UTC |
| Sent | 12 Dec 2025, 10:39:29 UTC |
| Report deadline | 17 Dec 2025, 10:39:29 UTC |
| Received | 12 Dec 2025, 21:44:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 596249 |
| Run time | 10 hours 47 min 39 sec |
| CPU time | 9 hours 49 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,528.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 741.58 MB |
| Peak swap size | 3.85 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:41:33 (3200): wrapper (7.9.26016): starting
05:41:33 (3200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A11_0.pdb
QB_A27_A11_0.xml
QB_A27_A11_equil.pdb
QB_A27_A11.inpcrd
QB_A27_A11_input.yaml
QB_A27_A11_mdlambda.pdb
QB_A27_A11_min.pdb
QB_A27_A11_npt.pdb
QB_A27_A11.pdb
QB_A27_A11.prmtop
QB_A27_A11_sys.xml
QB_A27_A11_therm.pdb
run.bat
run.sh
05:41:36 (3200): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:41:36 (3200): 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\8\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\8\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835133} normal block at 0x000001EA37E46830, 8 bytes long.
Data: < ~9 > 00 00 7E 39 EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001EA3997F110, 1080 bytes long.
Data: <d > 64 1C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001EA37E50120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:41:55 (13448): wrapper (7.9.26016): starting
09:41:55 (13448): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\8\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
16:42:48 (13448): C:/Windows/system32/cmd.exe exited; CPU time 22744.687500
16:42:48 (13448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 306688924 bytes.
Dumping objects ->
{1574} normal block at 0x000001FBB64FD4F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000001FBB64FD3A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x000001FBB64FD790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1541} normal block at 0x000001FBB64FD6B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001FBB64FD2C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1499} normal block at 0x000001FBB64E6720, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1488} normal block at 0x000001FBB64EB740, 102 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) : {1485} normal block at 0x000001FBB65021A0, 8 bytes long.
Data: < > 00 00 E2 B7 FB 01 00 00
{884} normal block at 0x000001FBB64EB690, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x000001FBB6502D80, 8 bytes long.
Data: <@EP > 40 45 50 B6 FB 01 00 00
{290} normal block at 0x000001FBB64EE160, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001FBB65027E0, 16 bytes long.
Data: <HDP > 48 44 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FBB65024C0, 16 bytes long.
Data: < DP > 20 44 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FBB64FC3E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001FBB6502A60, 16 bytes long.
Data: < CP > F8 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FBB6502560, 16 bytes long.
Data: < CP > D0 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FBB6502920, 16 bytes long.
Data: < CP > A8 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FBB6502790, 16 bytes long.
Data: < CP > 80 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FBB64FD480, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001FBB6503000, 16 bytes long.
Data: < N > B8 BE 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FBB64FC0E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001FBB6502470, 16 bytes long.
Data: < N > 90 BE 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FBB6502EC0, 16 bytes long.
Data: <h N > 68 BE 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FBB6502150, 16 bytes long.
Data: <@ N > 40 BE 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FBB6502880, 16 bytes long.
Data: < N > 18 BE 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FBB6502380, 16 bytes long.
Data: < N > F0 BD 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FBB6502330, 16 bytes long.
Data: < N > C8 BD 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FBB64FC020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001FBB65030A0, 16 bytes long.
Data: < N > A0 BD 4E B6 FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FBB64EBDA0, 320 bytes long.
Data: < 0P O > A0 30 50 B6 FB 01 00 00 20 C0 4F B6 FB 01 00 00
{269} normal block at 0x000001FBB6502F10, 16 bytes long.
Data: <`CP > 60 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FBB6502420, 16 bytes long.
Data: <8CP > 38 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FBB64FBFC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001FBB6502BA0, 16 bytes long.
Data: < CP > 10 43 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FBB64FB5A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001FBB6502FB0, 16 bytes long.
Data: <XBP > 58 42 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FBB6503050, 16 bytes long.
Data: <0BP > 30 42 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FBB65022E0, 16 bytes long.
Data: < BP > 08 42 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FBB65026F0, 16 bytes long.
Data: < AP > E0 41 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FBB6502510, 16 bytes long.
Data: < AP > B8 41 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FBB65026A0, 16 bytes long.
Data: < AP > 90 41 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FBB6502740, 16 bytes long.
Data: < O > E0 D8 4F B6 FB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FBB64FD8E0, 40 bytes long.
Data: <@'P gN > 40 27 50 B6 FB 01 00 00 20 67 4E B6 FB 01 00 00
{255} normal block at 0x000001FBB6502290, 16 bytes long.
Data: <pAP > 70 41 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001FBB65021F0, 16 bytes long.
Data: <HAP > 48 41 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FBB64FC320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001FBB6502E20, 16 bytes long.
Data: < AP > 20 41 50 B6 FB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001FBB6504120, 992 bytes long.
Data: < .P O > 20 2E 50 B6 FB 01 00 00 20 C3 4F B6 FB 01 00 00
{87} normal block at 0x000001FBB64FC140, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001FBB64F6A60, 16 bytes long.
Data: < O > D0 D5 4F B6 FB 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001FBB64FD5D0, 40 bytes long.
Data: <`jO @ O > 60 6A 4F B6 FB 01 00 00 40 C1 4F B6 FB 01 00 00
{64} normal block at 0x000001FBB64F75F0, 16 bytes long.
Data: < 3 > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FBB64F6A10, 16 bytes long.
Data: <@ 3 > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FBB64F6D80, 16 bytes long.
Data: < W 3 > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FBB64F68D0, 16 bytes long.
Data: < W 3 > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FBB64F7230, 16 bytes long.
Data: <P 3 > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FBB64F7280, 16 bytes long.
Data: <0 3 > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FBB64F6E70, 16 bytes long.
Data: < 3 > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FBB64F7410, 16 bytes long.
Data: < 3 > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001FBB64F7500, 16 bytes long.
Data: <p 3 > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001FBB64F6DD0, 16 bytes long.
Data: < 3 > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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