Task 38581975
| Name | PFKFB3_A01_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8302_0 |
| Workunit | 31546356 |
| Created | 12 Dec 2025, 18:13:14 UTC |
| Sent | 12 Dec 2025, 18:13:17 UTC |
| Report deadline | 17 Dec 2025, 18:13:17 UTC |
| Received | 14 Dec 2025, 9:34:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646868 |
| Run time | 8 hours 53 min 30 sec |
| CPU time | 8 hours 53 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 765.57 MB |
| Peak swap size | 5.47 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:19:07 (10792): wrapper (7.9.26016): starting
14:19:07 (10792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
14:19:09 (10792): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:19:09 (10792): 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 'E:\ProgramData\BOINC\slots\0\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 'E:\ProgramData\BOINC\slots\0\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.
11:38:06 (15624): wrapper (7.9.26016): starting
11:38:06 (15624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
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
12:34:32 (15624): C:/Windows/system32/cmd.exe exited; CPU time 3300.609375
12:34:32 (15624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 49908442 bytes.
Dumping objects ->
{1548} normal block at 0x000001C4B3AF3740, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001C4B3AF3900, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000001C4B3AF3AC0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1515} normal block at 0x000001C4B3AF35F0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1504} normal block at 0x000001C4B3AF3A50, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1473} normal block at 0x000001C4B3ADF1D0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000001C4B3AF5380, 8 bytes long.
Data: < > 00 00 03 B4 C4 01 00 00
{304} normal block at 0x000001C4B3AF5920, 8 bytes long.
Data: < c > F0 63 AF B3 C4 01 00 00
{295} normal block at 0x000001C4B3AE8450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C4B3AF5B00, 16 bytes long.
Data: < b > F8 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C4B3AF5CE0, 16 bytes long.
Data: < b > D0 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C4B3AEF2D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C4B3AF5060, 16 bytes long.
Data: < b > A8 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C4B3AF5830, 16 bytes long.
Data: < b > 80 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C4B3AF5600, 16 bytes long.
Data: <Xb > 58 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C4B3AF5A60, 16 bytes long.
Data: <0b > 30 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C4B3AF3820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C4B3AF5740, 16 bytes long.
Data: < > C8 E5 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C4B3AEF570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C4B3AF5330, 16 bytes long.
Data: < > A0 E5 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C4B3AF52E0, 16 bytes long.
Data: <x > 78 E5 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C4B3AF5F10, 16 bytes long.
Data: <P > 50 E5 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C4B3AF5470, 16 bytes long.
Data: <( > 28 E5 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C4B3AF51A0, 16 bytes long.
Data: < > 00 E5 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C4B3AF5100, 16 bytes long.
Data: < > D8 E4 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C4B3AEFA50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001C4B3AF58D0, 16 bytes long.
Data: < > B0 E4 AD B3 C4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C4B3ADE4B0, 320 bytes long.
Data: < X P > D0 58 AF B3 C4 01 00 00 50 FA AE B3 C4 01 00 00
{274} normal block at 0x000001C4B3AF50B0, 16 bytes long.
Data: < b > 10 62 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C4B3AF56A0, 16 bytes long.
Data: < a > E8 61 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C4B3AEF1B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C4B3AF51F0, 16 bytes long.
Data: < a > C0 61 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C4B3AEF750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C4B3AF5880, 16 bytes long.
Data: < a > 08 61 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C4B3AF5290, 16 bytes long.
Data: < ` > E0 60 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C4B3AF5E20, 16 bytes long.
Data: < ` > B8 60 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C4B3AF5420, 16 bytes long.
Data: < ` > 90 60 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C4B3AF5560, 16 bytes long.
Data: <h` > 68 60 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C4B3AF5150, 16 bytes long.
Data: <@` > 40 60 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C4B3AF57E0, 16 bytes long.
Data: < 6 > D0 36 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C4B3AF36D0, 40 bytes long.
Data: < W > E0 57 AF B3 C4 01 00 00 D0 F1 AD B3 C4 01 00 00
{260} normal block at 0x000001C4B3AF5010, 16 bytes long.
Data: < ` > 20 60 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C4B3AF5F60, 16 bytes long.
Data: < _ > F8 5F AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C4B3AEF030, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C4B3AF5240, 16 bytes long.
Data: < _ > D0 5F AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C4B3AF5FD0, 992 bytes long.
Data: <@R 0 > 40 52 AF B3 C4 01 00 00 30 F0 AE B3 C4 01 00 00
{92} normal block at 0x000001C4B3AEF0F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C4B3AED490, 16 bytes long.
Data: < 9 > E0 39 AF B3 C4 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C4B3AF39E0, 40 bytes long.
Data: < > 90 D4 AE B3 C4 01 00 00 F0 F0 AE B3 C4 01 00 00
{69} normal block at 0x000001C4B3AECF40, 16 bytes long.
Data: < uc > 80 EA 75 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C4B3AED1C0, 16 bytes long.
Data: <@ uc > 40 E9 75 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C4B3AED080, 16 bytes long.
Data: < Wrc > F8 57 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C4B3AEC9F0, 16 bytes long.
Data: < Wrc > D8 57 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C4B3AEC950, 16 bytes long.
Data: <P rc > 50 04 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C4B3AECEA0, 16 bytes long.
Data: <0 rc > 30 04 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C4B3AECB80, 16 bytes long.
Data: < rc > E0 02 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C4B3AEC9A0, 16 bytes long.
Data: < rc > 10 04 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C4B3AECCC0, 16 bytes long.
Data: <p rc > 70 04 72 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C4B3AED350, 16 bytes long.
Data: < pc > 18 C0 70 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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