Task 38582288
| Name | PFKFB3_A31_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0134_0 |
| Workunit | 31546621 |
| Created | 13 Dec 2025, 0:55:00 UTC |
| Sent | 13 Dec 2025, 0:55:04 UTC |
| Report deadline | 18 Dec 2025, 0:55:04 UTC |
| Received | 13 Dec 2025, 22:09:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642528 |
| Run time | 14 hours 19 min 26 sec |
| CPU time | 14 hours 3 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,992.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.86 MB |
| Peak swap size | 4.71 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:36:28 (8492): wrapper (7.9.26016): starting
08:36:28 (8492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
08:36:53 (8492): Library/usr/bin/tar.exe exited; CPU time 0.281250
08:36:53 (8492): 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 'B:\boinc\slots\1\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 'B:\boinc\slots\1\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
23:09:14 (8492): C:/Windows/system32/cmd.exe exited; CPU time 50587.234375
23:09:14 (8492): 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: 552850399 bytes.
Dumping objects ->
{3835174} normal block at 0x00000194D4FE6110, 48 bytes long.
Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835163} normal block at 0x00000194D6BB2AB0, 32 bytes long.
Data: <HOME=B:\boinc\sl> 48 4F 4D 45 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835152} normal block at 0x00000194D6BB3290, 32 bytes long.
Data: <TMP=B:\boinc\slo> 54 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 6F
{3835141} normal block at 0x00000194D6BB23F0, 32 bytes long.
Data: <TEMP=B:\boinc\sl> 54 45 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835130} normal block at 0x00000194D6BB2DB0, 32 bytes long.
Data: <TMPDIR=B:\boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 62 6F 69 6E 63 5C
{3835099} normal block at 0x00000194D4FE5770, 48 bytes long.
Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
..\api\boinc_api.cpp(309) : {3835086} normal block at 0x00000194D4FB5B80, 8 bytes long.
Data: < õÔ” > 00 00 F5 D4 94 01 00 00
{3833945} normal block at 0x00000194D4FB5A40, 8 bytes long.
Data: < Ò®Ö” > 80 D2 AE D6 94 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000194D4FC1140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000194D4FAA980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x00000194D4FC2DB0, 16 bytes long.
Data: <x3üÔ” > 78 33 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000194D4FC21D0, 16 bytes long.
Data: <P3üÔ” > 50 33 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000194D4FBBEA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x00000194D4FC26D0, 16 bytes long.
Data: <(3üÔ” > 28 33 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000194D4FC2130, 16 bytes long.
Data: < 3üÔ” > 00 33 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000194D4FC2D60, 16 bytes long.
Data: <Ø2üÔ” > D8 32 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000194D4FC2680, 16 bytes long.
Data: <°2üÔ” > B0 32 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000194D4FBAC50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x00000194D4FC20E0, 16 bytes long.
Data: < ZúÔ” > 88 5A FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000194D4FBBA80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x00000194D4FC2770, 16 bytes long.
Data: <`ZúÔ” > 60 5A FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000194D4FC22C0, 16 bytes long.
Data: <8ZúÔ” > 38 5A FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000194D4FC2B80, 16 bytes long.
Data: < ZúÔ” > 10 5A FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000194D4FC2630, 16 bytes long.
Data: <èYúÔ” > E8 59 FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000194D4FC2540, 16 bytes long.
Data: <ÀYúÔ” > C0 59 FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000194D4FC28B0, 16 bytes long.
Data: < YúÔ” > 98 59 FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000194D4FBB960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x00000194D4FC2EA0, 16 bytes long.
Data: <pYúÔ” > 70 59 FA D4 94 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000194D4FA5970, 320 bytes long.
Data: < .üÔ” `¹ûÔ” > A0 2E FC D4 94 01 00 00 60 B9 FB D4 94 01 00 00
{268} normal block at 0x00000194D4FC2BD0, 16 bytes long.
Data: < 2üÔ” > 90 32 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000194D4FC2450, 16 bytes long.
Data: <h2üÔ” > 68 32 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000194D4FBC7A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x00000194D4FC2D10, 16 bytes long.
Data: <@2üÔ” > 40 32 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000194D4FBBE40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x00000194D4FC2B30, 16 bytes long.
Data: < 1üÔ” > 88 31 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000194D4FC2090, 16 bytes long.
Data: <`1üÔ” > 60 31 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000194D4FC2810, 16 bytes long.
Data: <81üÔ” > 38 31 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000194D4FC2860, 16 bytes long.
Data: < 1üÔ” > 10 31 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000194D4FC2F90, 16 bytes long.
Data: <è0üÔ” > E8 30 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000194D4FC2CC0, 16 bytes long.
Data: <À0üÔ” > C0 30 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000194D4FC24A0, 16 bytes long.
Data: < §ûÔ” > 80 A7 FB D4 94 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000194D4FBA780, 40 bytes long.
Data: < $üÔ” pWþÔ” > A0 24 FC D4 94 01 00 00 70 57 FE D4 94 01 00 00
{254} normal block at 0x00000194D4FC29A0, 16 bytes long.
Data: < 0üÔ” > A0 30 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000194D4FC2A40, 16 bytes long.
Data: <x0üÔ” > 78 30 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000194D4FBC140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x00000194D4FC2590, 16 bytes long.
Data: <P0üÔ” > 50 30 FC D4 94 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000194D4FC3050, 992 bytes long.
Data: < %üÔ” @ÁûÔ” > 90 25 FC D4 94 01 00 00 40 C1 FB D4 94 01 00 00
{86} normal block at 0x00000194D4FBC320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x00000194D4FB6490, 16 bytes long.
Data: < ªûÔ” > 90 AA FB D4 94 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000194D4FBAA90, 40 bytes long.
Data: < dûÔ” ÃûÔ” > 90 64 FB D4 94 01 00 00 20 C3 FB D4 94 01 00 00
{63} normal block at 0x00000194D4FB5B30, 16 bytes long.
Data: < ê3Äö > 80 EA 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000194D4FB59A0, 16 bytes long.
Data: <@é3Äö > 40 E9 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000194D4FB6620, 16 bytes long.
Data: <øW0Äö > F8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000194D4FB61C0, 16 bytes long.
Data: <ØW0Äö > D8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000194D4FB59F0, 16 bytes long.
Data: <P 0Äö > 50 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000194D4FB66C0, 16 bytes long.
Data: <0 0Äö > 30 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000194D4FB5A90, 16 bytes long.
Data: <à 0Äö > E0 02 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000194D4FB5E00, 16 bytes long.
Data: < 0Äö > 10 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000194D4FB68A0, 16 bytes long.
Data: <p 0Äö > 70 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000194D4FB5950, 16 bytes long.
Data: < À.Äö > 18 C0 2E C4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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