Task 38582805
| Name | PFKFB3_A01_A16_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6391_0 |
| Workunit | 31547050 |
| Created | 13 Dec 2025, 12:16:28 UTC |
| Sent | 13 Dec 2025, 12:16:31 UTC |
| Report deadline | 18 Dec 2025, 12:16:31 UTC |
| Received | 13 Dec 2025, 20:06:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 6 hours 4 min 36 sec |
| CPU time | 6 hours 4 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 808.55 MB |
| Peak swap size | 13.30 GB |
| Peak disk usage | 4.14 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:59:06 (9360): wrapper (7.9.26016): starting
06:59:06 (9360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
06:59:09 (9360): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:59:09 (9360): 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 'M:\BOINC\slots\31\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 'M:\BOINC\slots\31\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
13:10:23 (9360): C:/Windows/system32/cmd.exe exited; CPU time 21876.031250
13:10:23 (9360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 416194205 bytes.
Dumping objects ->
{3835538} normal block at 0x000001A85E436D70, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835527} normal block at 0x000001A860221F10, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835516} normal block at 0x000001A8602220F0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835505} normal block at 0x000001A860221D90, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835494} normal block at 0x000001A860221AF0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835463} normal block at 0x000001A85E436D00, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835450} normal block at 0x000001A85E42F170, 8 bytes long.
Data: < @^¨ > 00 00 40 5E A8 01 00 00
{3833967} normal block at 0x000001A85E42FD50, 8 bytes long.
Data: <`U#`¨ > 60 55 23 60 A8 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A85E422920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A85E4240B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001A85E437A40, 16 bytes long.
Data: <X…C^¨ > 58 85 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A85E4379F0, 16 bytes long.
Data: <0…C^¨ > 30 85 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A85E431320, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001A85E437FE0, 16 bytes long.
Data: < …C^¨ > 08 85 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A85E4380D0, 16 bytes long.
Data: <à„C^¨ > E0 84 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A85E4378B0, 16 bytes long.
Data: <¸„C^¨ > B8 84 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A85E437EF0, 16 bytes long.
Data: < „C^¨ > 90 84 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A85E436DE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001A85E4379A0, 16 bytes long.
Data: <($B^¨ > 28 24 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A85E431C20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001A85E4375E0, 16 bytes long.
Data: < $B^¨ > 00 24 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A85E437EA0, 16 bytes long.
Data: <Ø#B^¨ > D8 23 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A85E437860, 16 bytes long.
Data: <°#B^¨ > B0 23 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A85E437720, 16 bytes long.
Data: < #B^¨ > 88 23 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A85E4374F0, 16 bytes long.
Data: <`#B^¨ > 60 23 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A85E4376D0, 16 bytes long.
Data: <8#B^¨ > 38 23 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A85E431560, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001A85E438030, 16 bytes long.
Data: < #B^¨ > 10 23 42 5E A8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A85E422310, 320 bytes long.
Data: <0 C^¨ ` C^¨ > 30 80 43 5E A8 01 00 00 60 15 43 5E A8 01 00 00
{279} normal block at 0x000001A85E437810, 16 bytes long.
Data: <p„C^¨ > 70 84 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A85E437950, 16 bytes long.
Data: <H„C^¨ > 48 84 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A85E431740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001A85E437E50, 16 bytes long.
Data: < „C^¨ > 20 84 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A85E431500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001A85E437770, 16 bytes long.
Data: <hƒC^¨ > 68 83 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A85E437E00, 16 bytes long.
Data: <@ƒC^¨ > 40 83 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A85E437590, 16 bytes long.
Data: < ƒC^¨ > 18 83 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A85E437270, 16 bytes long.
Data: <ð‚C^¨ > F0 82 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A85E437450, 16 bytes long.
Data: <È‚C^¨ > C8 82 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A85E437680, 16 bytes long.
Data: < ‚C^¨ > A0 82 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A85E437D10, 16 bytes long.
Data: <ðpC^¨ > F0 70 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A85E4370F0, 40 bytes long.
Data: < }C^¨ mC^¨ > 10 7D 43 5E A8 01 00 00 00 6D 43 5E A8 01 00 00
{265} normal block at 0x000001A85E437D60, 16 bytes long.
Data: < ‚C^¨ > 80 82 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A85E437F40, 16 bytes long.
Data: <X‚C^¨ > 58 82 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A85E431920, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001A85E437400, 16 bytes long.
Data: <0‚C^¨ > 30 82 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A85E438230, 992 bytes long.
Data: < tC^¨ C^¨ > 00 74 43 5E A8 01 00 00 20 19 43 5E A8 01 00 00
{97} normal block at 0x000001A85E431FE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001A85E42F350, 16 bytes long.
Data: < lC^¨ > 90 6C 43 5E A8 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001A85E436C90, 40 bytes long.
Data: <PóB^¨ à C^¨ > 50 F3 42 5E A8 01 00 00 E0 1F 43 5E A8 01 00 00
{74} normal block at 0x000001A85E42FCB0, 16 bytes long.
Data: < êe ö > 80 EA 65 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A85E42FDA0, 16 bytes long.
Data: <@ée ö > 40 E9 65 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A85E42F120, 16 bytes long.
Data: <øWb ö > F8 57 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A85E42FC60, 16 bytes long.
Data: <ØWb ö > D8 57 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A85E42F2B0, 16 bytes long.
Data: <P b ö > 50 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A85E42FC10, 16 bytes long.
Data: <0 b ö > 30 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A85E42F0D0, 16 bytes long.
Data: <à b ö > E0 02 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A85E42F210, 16 bytes long.
Data: < b ö > 10 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A85E42FBC0, 16 bytes long.
Data: <p b ö > 70 04 62 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A85E42FB20, 16 bytes long.
Data: < À` ö > 18 C0 60 90 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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