Task 38584696
| Name | PFKFB3_A02_A12_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0746_2 |
| Workunit | 31545532 |
| Created | 17 Dec 2025, 21:19:21 UTC |
| Sent | 17 Dec 2025, 21:19:26 UTC |
| Report deadline | 22 Dec 2025, 21:19:26 UTC |
| Received | 18 Dec 2025, 9:22:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642459 |
| Run time | 12 hours 2 min 47 sec |
| CPU time | 12 hours 16 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,327.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 827.57 MB |
| Peak swap size | 18.67 GB |
| Peak disk usage | 4.18 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:37:24 (1056): wrapper (7.9.26016): starting
04:37:24 (1056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
04:37:26 (1056): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:37:26 (1056): 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\3\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\3\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
16:21:23 (1056): C:/Windows/system32/cmd.exe exited; CPU time 44203.265625
16:21:23 (1056): 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: 499643021 bytes.
Dumping objects ->
{3835323} normal block at 0x0000025E23C8DB60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835312} normal block at 0x0000025E23C8DF50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835301} normal block at 0x0000025E23C8E110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835290} normal block at 0x0000025E23C8E0A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835279} normal block at 0x0000025E23C8DD20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835248} normal block at 0x0000025E23D581F0, 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) : {3835235} normal block at 0x0000025E21E56B50, 8 bytes long.
Data: < °#^ > 00 00 B0 23 5E 02 00 00
{3833957} normal block at 0x0000025E21E56BA0, 8 bytes long.
Data: < áå!^ > 00 E1 E5 21 5E 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025E21E61050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000025E21E5C550, 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 0x0000025E21E629A0, 16 bytes long.
Data: < 2æ!^ > 88 32 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025E21E62400, 16 bytes long.
Data: <`2æ!^ > 60 32 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025E21E5ADF0, 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 0x0000025E21E62950, 16 bytes long.
Data: <82æ!^ > 38 32 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025E21E62810, 16 bytes long.
Data: < 2æ!^ > 10 32 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025E21E62900, 16 bytes long.
Data: <è1æ!^ > E8 31 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025E21E62D60, 16 bytes long.
Data: <À1æ!^ > C0 31 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025E21E5CBA0, 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 0x0000025E21E623B0, 16 bytes long.
Data: <جä!^ > D8 AC E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025E21E5B870, 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 0x0000025E21E62EA0, 16 bytes long.
Data: <°¬ä!^ > B0 AC E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025E21E627C0, 16 bytes long.
Data: < Š!^ > 88 AC E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025E21E62A90, 16 bytes long.
Data: <`Š!^ > 60 AC E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025E21E62C20, 16 bytes long.
Data: <8Š!^ > 38 AC E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025E21E62360, 16 bytes long.
Data: < Š!^ > 10 AC E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025E21E62310, 16 bytes long.
Data: <è«ä!^ > E8 AB E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025E21E5B210, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x0000025E21E62090, 16 bytes long.
Data: <À«ä!^ > C0 AB E4 21 5E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025E21E4ABC0, 320 bytes long.
Data: < æ!^ ²å!^ > 90 20 E6 21 5E 02 00 00 10 B2 E5 21 5E 02 00 00
{274} normal block at 0x0000025E21E62BD0, 16 bytes long.
Data: < 1æ!^ > A0 31 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025E21E622C0, 16 bytes long.
Data: <x1æ!^ > 78 31 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025E21E5B0F0, 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 0x0000025E21E62D10, 16 bytes long.
Data: <P1æ!^ > 50 31 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025E21E5AD90, 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 0x0000025E21E62630, 16 bytes long.
Data: < 0æ!^ > 98 30 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025E21E62B80, 16 bytes long.
Data: <p0æ!^ > 70 30 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025E21E62720, 16 bytes long.
Data: <H0æ!^ > 48 30 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025E21E62C70, 16 bytes long.
Data: < 0æ!^ > 20 30 E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025E21E62270, 16 bytes long.
Data: <ø/æ!^ > F8 2F E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025E21E62E00, 16 bytes long.
Data: <Ð/æ!^ > D0 2F E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025E21E62CC0, 16 bytes long.
Data: < Ïå!^ > 20 CF E5 21 5E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025E21E5CF20, 40 bytes long.
Data: <À,æ!^ ð Õ#^ > C0 2C E6 21 5E 02 00 00 F0 81 D5 23 5E 02 00 00
{260} normal block at 0x0000025E21E61FF0, 16 bytes long.
Data: <°/æ!^ > B0 2F E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025E21E62AE0, 16 bytes long.
Data: < /æ!^ > 88 2F E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025E21E5B630, 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 0x0000025E21E62130, 16 bytes long.
Data: <`/æ!^ > 60 2F E6 21 5E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000025E21E62F60, 992 bytes long.
Data: <0!æ!^ 0¶å!^ > 30 21 E6 21 5E 02 00 00 30 B6 E5 21 5E 02 00 00
{92} normal block at 0x0000025E21E5B690, 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 0x0000025E21E55F20, 16 bytes long.
Data: < Éå!^ > 00 C9 E5 21 5E 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000025E21E5C900, 40 bytes long.
Data: < _å!^ ¶å!^ > 20 5F E5 21 5E 02 00 00 90 B6 E5 21 5E 02 00 00
{69} normal block at 0x0000025E21E56330, 16 bytes long.
Data: < ê%†÷ > 80 EA 25 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025E21E56B00, 16 bytes long.
Data: <@é%†÷ > 40 E9 25 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025E21E560B0, 16 bytes long.
Data: <øW"†÷ > F8 57 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025E21E56150, 16 bytes long.
Data: <ØW"†÷ > D8 57 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025E21E56600, 16 bytes long.
Data: <P "†÷ > 50 04 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025E21E565B0, 16 bytes long.
Data: <0 "†÷ > 30 04 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025E21E56650, 16 bytes long.
Data: <à "†÷ > E0 02 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025E21E56C40, 16 bytes long.
Data: < "†÷ > 10 04 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025E21E56560, 16 bytes long.
Data: <p "†÷ > 70 04 22 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025E21E564C0, 16 bytes long.
Data: < À †÷ > 18 C0 20 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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