Task 38581968
| Name | PFKFB3_A23_A32_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6567_0 |
| Workunit | 31546353 |
| Created | 12 Dec 2025, 18:07:03 UTC |
| Sent | 12 Dec 2025, 18:07:10 UTC |
| Report deadline | 17 Dec 2025, 18:07:10 UTC |
| Received | 13 Dec 2025, 5:16:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632099 |
| Run time | 5 hours 33 min 37 sec |
| CPU time | 5 hours 33 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,034.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 800.07 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:55:47 (10888): wrapper (7.9.26016): starting
00:55:47 (10888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A32_0.pdb
QB_A23_A32_0.xml
QB_A23_A32_equil.pdb
QB_A23_A32.inpcrd
QB_A23_A32_input.yaml
QB_A23_A32_mdlambda.pdb
QB_A23_A32_min.pdb
QB_A23_A32_npt.pdb
QB_A23_A32.pdb
QB_A23_A32.prmtop
QB_A23_A32_sys.xml
QB_A23_A32_therm.pdb
run.bat
run.sh
00:55:49 (10888): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:55:49 (10888): 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
06:15:27 (10888): C:/Windows/system32/cmd.exe exited; CPU time 20017.562500
06:15:27 (10888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 246182745 bytes.
Dumping objects ->
{3835329} normal block at 0x000002D5AA381250, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x000002D5AA380DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000002D5AA3814F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835296} normal block at 0x000002D5AA381330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000002D5AA3811E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835254} normal block at 0x000002D5AA42B630, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x000002D5A87F98B0, 160 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) : {3835240} normal block at 0x000002D5A8796F80, 8 bytes long.
Data: < u¨Õ > 00 00 75 A8 D5 02 00 00
{3834598} normal block at 0x000002D5A87F96F0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x000002D5A87967B0, 8 bytes long.
Data: <°hHªÕ > B0 68 48 AA D5 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002D5A87A1400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002D5A878AD80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000002D5A87A30C0, 16 bytes long.
Data: <(;z¨Õ > 28 3B 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002D5A87A2620, 16 bytes long.
Data: < ;z¨Õ > 00 3B 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002D5A879D220, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000002D5A87A32F0, 16 bytes long.
Data: <Ø:z¨Õ > D8 3A 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002D5A87A2DF0, 16 bytes long.
Data: <°:z¨Õ > B0 3A 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002D5A87A2F80, 16 bytes long.
Data: < :z¨Õ > 88 3A 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002D5A87A2C60, 16 bytes long.
Data: <`:z¨Õ > 60 3A 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002D5A879BC60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000002D5A87A25D0, 16 bytes long.
Data: < ¾x¨Õ > 18 BE 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D5A879D7C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000002D5A87A2B70, 16 bytes long.
Data: <ð½x¨Õ > F0 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D5A87A2BC0, 16 bytes long.
Data: <Ƚx¨Õ > C8 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002D5A87A2A30, 16 bytes long.
Data: < ½x¨Õ > A0 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D5A87A28F0, 16 bytes long.
Data: <x½x¨Õ > 78 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D5A87A2580, 16 bytes long.
Data: <P½x¨Õ > 50 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D5A87A3250, 16 bytes long.
Data: <(½x¨Õ > 28 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D5A879D760, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000002D5A87A2FD0, 16 bytes long.
Data: < ½x¨Õ > 00 BD 78 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D5A878BD00, 320 bytes long.
Data: <Ð/z¨Õ `×y¨Õ > D0 2F 7A A8 D5 02 00 00 60 D7 79 A8 D5 02 00 00
{281} normal block at 0x000002D5A87A2850, 16 bytes long.
Data: <@:z¨Õ > 40 3A 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D5A87A2F30, 16 bytes long.
Data: < :z¨Õ > 18 3A 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D5A879D040, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000002D5A87A29E0, 16 bytes long.
Data: <ð9z¨Õ > F0 39 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D5A879CEC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000002D5A87A2530, 16 bytes long.
Data: <89z¨Õ > 38 39 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D5A87A2DA0, 16 bytes long.
Data: < 9z¨Õ > 10 39 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D5A87A2B20, 16 bytes long.
Data: <è8z¨Õ > E8 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D5A87A2490, 16 bytes long.
Data: <À8z¨Õ > C0 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D5A87A2CB0, 16 bytes long.
Data: < 8z¨Õ > 98 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002D5A87A24E0, 16 bytes long.
Data: <p8z¨Õ > 70 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D5A87A2440, 16 bytes long.
Data: < »y¨Õ > 10 BB 79 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D5A879BB10, 40 bytes long.
Data: <@$z¨Õ 0¶BªÕ > 40 24 7A A8 D5 02 00 00 30 B6 42 AA D5 02 00 00
{267} normal block at 0x000002D5A87A26C0, 16 bytes long.
Data: <P8z¨Õ > 50 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D5A87A3160, 16 bytes long.
Data: <(8z¨Õ > 28 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D5A879D460, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000002D5A87A2E40, 16 bytes long.
Data: < 8z¨Õ > 00 38 7A A8 D5 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D5A87A3800, 992 bytes long.
Data: <@.z¨Õ `Ôy¨Õ > 40 2E 7A A8 D5 02 00 00 60 D4 79 A8 D5 02 00 00
{99} normal block at 0x000002D5A879DCA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000002D5A8796EE0, 16 bytes long.
Data: <@¶y¨Õ > 40 B6 79 A8 D5 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000002D5A879B640, 40 bytes long.
Data: <àny¨Õ  Üy¨Õ > E0 6E 79 A8 D5 02 00 00 A0 DC 79 A8 D5 02 00 00
{76} normal block at 0x000002D5A8796E90, 16 bytes long.
Data: < ê„øö > 80 EA 84 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002D5A8796940, 16 bytes long.
Data: <@é„øö > 40 E9 84 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002D5A8797200, 16 bytes long.
Data: <øW øö > F8 57 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002D5A8796E40, 16 bytes long.
Data: <ØW øö > D8 57 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002D5A8796BC0, 16 bytes long.
Data: <P øö > 50 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002D5A8796800, 16 bytes long.
Data: <0 øö > 30 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002D5A8796850, 16 bytes long.
Data: <à øö > E0 02 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002D5A8796B70, 16 bytes long.
Data: < øö > 10 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D5A87975C0, 16 bytes long.
Data: <p øö > 70 04 81 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002D5A8796D00, 16 bytes long.
Data: < À øö > 18 C0 7F F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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