Task 38583070
| Name | PFKFB3_A28_A07_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4323_0 |
| Workunit | 31547271 |
| Created | 13 Dec 2025, 18:42:08 UTC |
| Sent | 13 Dec 2025, 18:42:11 UTC |
| Report deadline | 18 Dec 2025, 18:42:11 UTC |
| Received | 17 Dec 2025, 17:43:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643413 |
| Run time | 6 hours 46 min 8 sec |
| CPU time | 6 hours 29 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,331.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.81 MB |
| Peak swap size | 7.05 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:26:55 (24848): wrapper (7.9.26016): starting
10:26:55 (24848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
10:26:57 (24848): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:26:57 (24848): 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\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 'C:\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.
11:01:22 (13480): wrapper (7.9.26016): starting
11:01:22 (13480): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
15:24:12 (14120): wrapper (7.9.26016): starting
15:24:12 (14120): 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\0\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
17:29:15 (14120): C:/Windows/system32/cmd.exe exited; CPU time 6760.843750
17:29:15 (14120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 100800770 bytes.
Dumping objects ->
{1915} normal block at 0x0000027759DF5E50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1904} normal block at 0x0000027759DDBD30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1893} normal block at 0x0000027759DE03C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1882} normal block at 0x0000027759DDC310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1871} normal block at 0x0000027759DDCF00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1840} normal block at 0x0000027759DDEEE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x0000027759DDB160, 235 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) : {1826} normal block at 0x0000027759DF3610, 8 bytes long.
Data: < Zw > 00 00 0E 5A 77 02 00 00
{1050} normal block at 0x0000027759DDB030, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x0000027759DF3B60, 8 bytes long.
Data: < M Yw > F0 4D DF 59 77 02 00 00
{293} normal block at 0x0000027759DE1F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000027759DF3B10, 16 bytes long.
Data: < L Yw > F8 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027759DF3AC0, 16 bytes long.
Data: < L Yw > D0 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027759DF0FA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000027759DF3E80, 16 bytes long.
Data: < L Yw > A8 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027759DF3E30, 16 bytes long.
Data: < L Yw > 80 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027759DF4560, 16 bytes long.
Data: <XL Yw > 58 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027759DF40B0, 16 bytes long.
Data: <0L Yw > 30 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027759DDE960, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000027759DF4510, 16 bytes long.
Data: < Yw > F8 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027759DF0100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000027759DF36B0, 16 bytes long.
Data: < Yw > D0 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027759DF3D40, 16 bytes long.
Data: < Yw > A8 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027759DF4010, 16 bytes long.
Data: < Yw > 80 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027759DF37A0, 16 bytes long.
Data: <X Yw > 58 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027759DF4380, 16 bytes long.
Data: <0 Yw > 30 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027759DF3A70, 16 bytes long.
Data: < Yw > 08 E8 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027759DF08E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000027759DF4290, 16 bytes long.
Data: < Yw > E0 E7 DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027759DDE7E0, 320 bytes long.
Data: < B Yw Yw > 90 42 DF 59 77 02 00 00 E0 08 DF 59 77 02 00 00
{272} normal block at 0x0000027759DF3C50, 16 bytes long.
Data: < L Yw > 10 4C DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027759DF4470, 16 bytes long.
Data: < K Yw > E8 4B DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027759DF0AC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000027759DF3660, 16 bytes long.
Data: < K Yw > C0 4B DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027759DF02E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000027759DF3DE0, 16 bytes long.
Data: < K Yw > 08 4B DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027759DF4060, 16 bytes long.
Data: < J Yw > E0 4A DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027759DF3980, 16 bytes long.
Data: < J Yw > B8 4A DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027759DF38E0, 16 bytes long.
Data: < J Yw > 90 4A DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027759DF43D0, 16 bytes long.
Data: <hJ Yw > 68 4A DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027759DF4420, 16 bytes long.
Data: <@J Yw > 40 4A DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027759DF3FC0, 16 bytes long.
Data: <p Yw > 70 CF DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027759DDCF70, 40 bytes long.
Data: < ? Yw Yw > C0 3F DF 59 77 02 00 00 E0 EE DD 59 77 02 00 00
{258} normal block at 0x0000027759DF3A20, 16 bytes long.
Data: < J Yw > 20 4A DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027759DF3D90, 16 bytes long.
Data: < I Yw > F8 49 DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000027759DF0400, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000027759DF3930, 16 bytes long.
Data: < I Yw > D0 49 DF 59 77 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000027759DF49D0, 992 bytes long.
Data: <09 Yw Yw > 30 39 DF 59 77 02 00 00 00 04 DF 59 77 02 00 00
{90} normal block at 0x0000027759DF0E20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000027759DECE00, 16 bytes long.
Data: < Yw > B0 FA DD 59 77 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000027759DDFAB0, 40 bytes long.
Data: < Yw Yw > 00 CE DE 59 77 02 00 00 20 0E DF 59 77 02 00 00
{67} normal block at 0x0000027759DED210, 16 bytes long.
Data: < Q > 80 EA E1 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027759DED620, 16 bytes long.
Data: <@ Q > 40 E9 E1 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027759DED030, 16 bytes long.
Data: < W Q > F8 57 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027759DECB80, 16 bytes long.
Data: < W Q > D8 57 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027759DED5D0, 16 bytes long.
Data: <P Q > 50 04 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027759DECFE0, 16 bytes long.
Data: <0 Q > 30 04 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027759DECF90, 16 bytes long.
Data: < Q > E0 02 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027759DED940, 16 bytes long.
Data: < Q > 10 04 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000027759DED1C0, 16 bytes long.
Data: <p Q > 70 04 DE 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000027759DED580, 16 bytes long.
Data: < Q > 18 C0 DC 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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