Task 38581282
| Name | PFKFB3_A40_A05_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6158_0 |
| Workunit | 31545808 |
| Created | 12 Dec 2025, 10:42:18 UTC |
| Sent | 12 Dec 2025, 10:42:24 UTC |
| Report deadline | 17 Dec 2025, 10:42:24 UTC |
| Received | 13 Dec 2025, 7:56:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610949 |
| Run time | 7 hours 14 min 3 sec |
| CPU time | 6 hours 31 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,322.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 790.38 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 3.62 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:09:58 (24184): wrapper (7.9.26016): starting
09:09:58 (24184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A05_0.pdb
QB_A40_A05_0.xml
QB_A40_A05_equil.pdb
QB_A40_A05.inpcrd
QB_A40_A05_input.yaml
QB_A40_A05_mdlambda.pdb
QB_A40_A05_min.pdb
QB_A40_A05_npt.pdb
QB_A40_A05.pdb
QB_A40_A05.prmtop
QB_A40_A05_sys.xml
QB_A40_A05_therm.pdb
run.bat
run.sh
09:10:00 (24184): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:10:00 (24184): 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\5\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\5\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
16:23:01 (24184): C:/Windows/system32/cmd.exe exited; CPU time 23480.843750
16:23:01 (24184): 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: 545768123 bytes.
Dumping objects ->
{3835369} normal block at 0x00000224CF7F1600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835358} normal block at 0x00000224CF7F10C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835347} normal block at 0x00000224CF7F1520, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835336} normal block at 0x00000224CF7F0FE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835325} normal block at 0x00000224CF7F1980, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835294} normal block at 0x00000224D326BA20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835281} normal block at 0x00000224CF7E8910, 8 bytes long.
Data: < =Ñ$ > 00 00 3D D1 24 02 00 00
{3834073} normal block at 0x00000224CF7E8D70, 8 bytes long.
Data: < Ï$ > 90 E2 8B CF 24 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000224CF7D25F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000224CF7D31F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000224CF7EDE90, 16 bytes long.
Data: <ÈÚ~Ï$ > C8 DA 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000224CF7EEA70, 16 bytes long.
Data: < Ú~Ï$ > A0 DA 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000224CF7E63C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000224CF7EE4D0, 16 bytes long.
Data: <xÚ~Ï$ > 78 DA 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000224CF7EE430, 16 bytes long.
Data: <PÚ~Ï$ > 50 DA 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000224CF7EE570, 16 bytes long.
Data: <(Ú~Ï$ > 28 DA 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000224CF7EE3E0, 16 bytes long.
Data: < Ú~Ï$ > 00 DA 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000224CF7E7BF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000224CF7EE750, 16 bytes long.
Data: <ÈÒ~Ï$ > C8 D2 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000224CF7E62A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000224CF7EE2A0, 16 bytes long.
Data: < Ò~Ï$ > A0 D2 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000224CF7EEA20, 16 bytes long.
Data: <xÒ~Ï$ > 78 D2 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000224CF7EE5C0, 16 bytes long.
Data: <PÒ~Ï$ > 50 D2 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000224CF7EEB60, 16 bytes long.
Data: <(Ò~Ï$ > 28 D2 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000224CF7EE660, 16 bytes long.
Data: < Ò~Ï$ > 00 D2 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000224CF7EEAC0, 16 bytes long.
Data: <ØÑ~Ï$ > D8 D1 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000224CF7E6A80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000224CF7EDEE0, 16 bytes long.
Data: <°Ñ~Ï$ > B0 D1 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000224CF7ED1B0, 320 bytes long.
Data: < Þ~Ï$ j~Ï$ > E0 DE 7E CF 24 02 00 00 80 6A 7E CF 24 02 00 00
{280} normal block at 0x00000224CF7EE7F0, 16 bytes long.
Data: < Ù~Ï$ > E0 D9 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000224CF7EE0C0, 16 bytes long.
Data: <¸Ù~Ï$ > B8 D9 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000224CF7E6900, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000224CF7EE480, 16 bytes long.
Data: < Ù~Ï$ > 90 D9 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000224CF7E6240, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000224CF7EE340, 16 bytes long.
Data: <ØØ~Ï$ > D8 D8 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000224CF7EE390, 16 bytes long.
Data: <°Ø~Ï$ > B0 D8 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000224CF7EE610, 16 bytes long.
Data: < Ø~Ï$ > 88 D8 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000224CF7E92C0, 16 bytes long.
Data: <`Ø~Ï$ > 60 D8 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000224CF7E9130, 16 bytes long.
Data: <8Ø~Ï$ > 38 D8 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000224CF7E90E0, 16 bytes long.
Data: < Ø~Ï$ > 10 D8 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000224CF7E8DC0, 16 bytes long.
Data: <@}~Ï$ > 40 7D 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000224CF7E7D40, 40 bytes long.
Data: <À ~Ï$ º&Ó$ > C0 8D 7E CF 24 02 00 00 20 BA 26 D3 24 02 00 00
{266} normal block at 0x00000224CF7E8B90, 16 bytes long.
Data: < ×~Ï$ > F0 D7 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000224CF7E9680, 16 bytes long.
Data: <È×~Ï$ > C8 D7 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000224CF7E6960, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000224CF7E8B40, 16 bytes long.
Data: < ×~Ï$ > A0 D7 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000224CF7ED7A0, 992 bytes long.
Data: <@ ~Ï$ `i~Ï$ > 40 8B 7E CF 24 02 00 00 60 69 7E CF 24 02 00 00
{98} normal block at 0x00000224CF7E6BA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000224CF7E93B0, 16 bytes long.
Data: <p ~Ï$ > 70 7F 7E CF 24 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000224CF7E7F70, 40 bytes long.
Data: <° ~Ï$ k~Ï$ > B0 93 7E CF 24 02 00 00 A0 6B 7E CF 24 02 00 00
{73} normal block at 0x00000224CF7E9270, 16 bytes long.
Data: < Ï > 80 EA 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000224CF7E8780, 16 bytes long.
Data: <@ Ï > 40 E9 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000224CF7E8FF0, 16 bytes long.
Data: < W Ï > F8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000224CF7E96D0, 16 bytes long.
Data: <ØW Ï > D8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000224CF7E94A0, 16 bytes long.
Data: <P Ï > 50 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000224CF7E8AA0, 16 bytes long.
Data: <0 Ï > 30 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000224CF7E91D0, 16 bytes long.
Data: < Ï > E0 02 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000224CF7E8E10, 16 bytes long.
Data: < Ï > 10 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000224CF7E9450, 16 bytes long.
Data: <p Ï > 70 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000224CF7E8EB0, 16 bytes long.
Data: < À Ï > 18 C0 99 CF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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