Task 38584839
| Name | PFKFB3_A03_A38_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5551_1 |
| Workunit | 31546704 |
| Created | 18 Dec 2025, 3:25:28 UTC |
| Sent | 18 Dec 2025, 3:25:31 UTC |
| Report deadline | 23 Dec 2025, 3:25:31 UTC |
| Received | 18 Dec 2025, 9:43:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 6 hours 3 min 35 sec |
| CPU time | 6 hours 3 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 778.82 MB |
| Peak swap size | 7.05 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:30:06 (18556): wrapper (7.9.26016): starting
12:30:06 (18556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
12:30:09 (18556): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:30:09 (18556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\15\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 'D:\ProgramData\BOINC\slots\15\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
18:41:54 (18556): C:/Windows/system32/cmd.exe exited; CPU time 21815.125000
18:41:54 (18556): 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: 381427797 bytes.
Dumping objects ->
{3835309} normal block at 0x000002579D1F1250, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000002579D1F1330, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000002579D1F0D80, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835276} normal block at 0x000002579D1F1020, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000002579D1F1090, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835234} normal block at 0x000002579D2E9A30, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x000002579B28E160, 8 bytes long.
Data: < l W > 00 00 6C 9B 57 02 00 00
{3834057} normal block at 0x000002579B28E2A0, 8 bytes long.
Data: <PÛ' W > 50 DB 27 9B 57 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002579B280FA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002579B2826C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002579B296B50, 16 bytes long.
Data: <hq) W > 68 71 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002579B296B00, 16 bytes long.
Data: <@q) W > 40 71 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002579B290490, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002579B296650, 16 bytes long.
Data: < q) W > 18 71 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002579B295ED0, 16 bytes long.
Data: < p) W > F0 70 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002579B296DD0, 16 bytes long.
Data: <Èp) W > C8 70 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002579B296470, 16 bytes long.
Data: < p) W > A0 70 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002579B291F80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002579B296AB0, 16 bytes long.
Data: < ¹' W > 08 B9 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002579B28FE90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002579B2967E0, 16 bytes long.
Data: < ¸' W > E0 B8 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002579B2966A0, 16 bytes long.
Data: <¸¸' W > B8 B8 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002579B296970, 16 bytes long.
Data: < ¸' W > 90 B8 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002579B296C40, 16 bytes long.
Data: <h¸' W > 68 B8 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002579B296920, 16 bytes long.
Data: <@¸' W > 40 B8 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002579B296290, 16 bytes long.
Data: < ¸' W > 18 B8 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002579B290310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002579B296330, 16 bytes long.
Data: < ·' W > F0 B7 27 9B 57 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002579B27B7F0, 320 bytes long.
Data: <0c) W ) W > 30 63 29 9B 57 02 00 00 10 03 29 9B 57 02 00 00
{276} normal block at 0x000002579B296790, 16 bytes long.
Data: < p) W > 80 70 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002579B2961A0, 16 bytes long.
Data: <Xp) W > 58 70 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002579B28FB30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002579B296150, 16 bytes long.
Data: <0p) W > 30 70 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002579B28FA10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002579B296830, 16 bytes long.
Data: <xo) W > 78 6F 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002579B296600, 16 bytes long.
Data: <Po) W > 50 6F 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002579B296420, 16 bytes long.
Data: <(o) W > 28 6F 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002579B296D80, 16 bytes long.
Data: < o) W > 00 6F 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002579B296100, 16 bytes long.
Data: <Øn) W > D8 6E 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002579B2969C0, 16 bytes long.
Data: <°n) W > B0 6E 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002579B296A60, 16 bytes long.
Data: <°!) W > B0 21 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002579B2921B0, 40 bytes long.
Data: <`j) W 0 . W > 60 6A 29 9B 57 02 00 00 30 9A 2E 9D 57 02 00 00
{262} normal block at 0x000002579B2968D0, 16 bytes long.
Data: < n) W > 90 6E 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002579B295F70, 16 bytes long.
Data: <hn) W > 68 6E 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002579B290730, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002579B296240, 16 bytes long.
Data: <@n) W > 40 6E 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002579B296E40, 992 bytes long.
Data: <@b) W 0 ) W > 40 62 29 9B 57 02 00 00 30 07 29 9B 57 02 00 00
{94} normal block at 0x000002579B290370, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002579B28DDF0, 16 bytes long.
Data: <@!) W > 40 21 29 9B 57 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002579B292140, 40 bytes long.
Data: < Ý( W p ) W > F0 DD 28 9B 57 02 00 00 70 03 29 9B 57 02 00 00
{69} normal block at 0x000002579B28DCB0, 16 bytes long.
Data: < u > 80 EA 75 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002579B28DEE0, 16 bytes long.
Data: <@ u > 40 E9 75 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002579B28DB70, 16 bytes long.
Data: < Wr > F8 57 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002579B28E5C0, 16 bytes long.
Data: <ØWr > D8 57 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002579B28DC10, 16 bytes long.
Data: <P r > 50 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002579B28E0C0, 16 bytes long.
Data: <0 r > 30 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002579B28E1B0, 16 bytes long.
Data: < r > E0 02 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002579B28DBC0, 16 bytes long.
Data: < r > 10 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002579B28E480, 16 bytes long.
Data: <p r > 70 04 72 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002579B28D990, 16 bytes long.
Data: < Àp > 18 C0 70 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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