Task 38582670
| Name | PFKFB3_A01_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7420_1 |
| Workunit | 31546935 |
| Created | 13 Dec 2025, 9:22:08 UTC |
| Sent | 13 Dec 2025, 9:22:12 UTC |
| Report deadline | 18 Dec 2025, 9:22:12 UTC |
| Received | 13 Dec 2025, 22:37:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632144 |
| Run time | 4 hours 33 min 31 sec |
| CPU time | 4 hours 30 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 788.30 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:53:21 (58212): wrapper (7.9.26016): starting
09:53:21 (58212): 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
09:53:22 (58212): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:53:22 (58212): 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
14:26:17 (58212): C:/Windows/system32/cmd.exe exited; CPU time 16233.296875
14:26:17 (58212): 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: 405436651 bytes.
Dumping objects ->
{3835621} normal block at 0x000002629D938DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835610} normal block at 0x000002629BC75870, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835599} normal block at 0x000002629BC75D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835588} normal block at 0x000002629BC75C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835577} normal block at 0x000002629BC75800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835546} normal block at 0x000002629D8E9E90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835535} normal block at 0x000002629D8FF530, 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) : {3835532} normal block at 0x000002629BC6DAF0, 8 bytes long.
Data: < g b > 00 00 67 9D 62 02 00 00
{3834725} normal block at 0x000002629D8FFCC0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000002629BC6DB90, 8 bytes long.
Data: <àPÇ›b > E0 50 C7 9B 62 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002629BC617B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002629BC62380, 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 0x000002629BC76E20, 16 bytes long.
Data: < vǛb > 18 76 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002629BC76E70, 16 bytes long.
Data: <ðuÇ›b > F0 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002629BC70700, 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 0x000002629BC77000, 16 bytes long.
Data: <ÈuÇ›b > C8 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002629BC76FB0, 16 bytes long.
Data: < uÇ›b > A0 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002629BC76BA0, 16 bytes long.
Data: <xuǛb > 78 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002629BC77230, 16 bytes long.
Data: <PuǛb > 50 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002629BC758E0, 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 0x000002629BC77050, 16 bytes long.
Data: < ƛb > 98 04 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002629BC70E20, 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 0x000002629BC76B00, 16 bytes long.
Data: <p ƛb > 70 04 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002629BC76D80, 16 bytes long.
Data: <H ƛb > 48 04 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002629BC76510, 16 bytes long.
Data: < ƛb > 20 04 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002629BC76AB0, 16 bytes long.
Data: <ø Æ›b > F8 03 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002629BC76B50, 16 bytes long.
Data: <Рƛb > D0 03 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002629BC76C90, 16 bytes long.
Data: <¨ Æ›b > A8 03 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002629BC70580, 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 0x000002629BC76600, 16 bytes long.
Data: < ƛb > 80 03 C6 9B 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002629BC60380, 320 bytes long.
Data: < fǛb Ǜb > 00 66 C7 9B 62 02 00 00 80 05 C7 9B 62 02 00 00
{279} normal block at 0x000002629BC77190, 16 bytes long.
Data: <0uǛb > 30 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002629BC76CE0, 16 bytes long.
Data: < uǛb > 08 75 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002629BC70940, 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 0x000002629BC76A60, 16 bytes long.
Data: <àtÇ›b > E0 74 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002629BC702E0, 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 0x000002629BC769C0, 16 bytes long.
Data: <(tǛb > 28 74 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002629BC76650, 16 bytes long.
Data: < tǛb > 00 74 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002629BC77140, 16 bytes long.
Data: <ØsÇ›b > D8 73 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002629BC764C0, 16 bytes long.
Data: <°sÇ›b > B0 73 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002629BC76560, 16 bytes long.
Data: < sǛb > 88 73 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002629BC768D0, 16 bytes long.
Data: <`sǛb > 60 73 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002629BC76970, 16 bytes long.
Data: <0ZǛb > 30 5A C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002629BC75A30, 40 bytes long.
Data: <piÇ›b žŽ b > 70 69 C7 9B 62 02 00 00 90 9E 8E 9D 62 02 00 00
{265} normal block at 0x000002629BC76D30, 16 bytes long.
Data: <@sǛb > 40 73 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002629BC76C40, 16 bytes long.
Data: < sǛb > 18 73 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002629BC70B80, 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 0x000002629BC76920, 16 bytes long.
Data: <ðrÇ›b > F0 72 C7 9B 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002629BC772F0, 992 bytes long.
Data: < iǛb Ǜb > 20 69 C7 9B 62 02 00 00 80 0B C7 9B 62 02 00 00
{97} normal block at 0x000002629BC707C0, 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 0x000002629BC6DAA0, 16 bytes long.
Data: <àØÅ›b > E0 D8 C5 9B 62 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002629BC5D8E0, 40 bytes long.
Data: < ÚÆ›b À Ç›b > A0 DA C6 9B 62 02 00 00 C0 07 C7 9B 62 02 00 00
{74} normal block at 0x000002629BC6E360, 16 bytes long.
Data: < ê Fö > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002629BC6E720, 16 bytes long.
Data: <@é Fö > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002629BC6DA50, 16 bytes long.
Data: <øW Fö > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002629BC6E310, 16 bytes long.
Data: <ØW Fö > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002629BC6E400, 16 bytes long.
Data: <P Fö > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002629BC6E1D0, 16 bytes long.
Data: <0 Fö > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002629BC6E4A0, 16 bytes long.
Data: <à Fö > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002629BC6DEB0, 16 bytes long.
Data: < Fö > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002629BC6DE60, 16 bytes long.
Data: <p Fö > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002629BC6D9B0, 16 bytes long.
Data: < À Fö > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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