Task 38583044
| Name | PFKFB3_A06_A19_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND5710_0 |
| Workunit | 31547248 |
| Created | 13 Dec 2025, 17:58:36 UTC |
| Sent | 13 Dec 2025, 17:58:41 UTC |
| Report deadline | 18 Dec 2025, 17:58:41 UTC |
| Received | 14 Dec 2025, 1:33:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618582 |
| Run time | 7 hours 15 min 8 sec |
| CPU time | 7 hours 11 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,073.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.45 MB |
| Peak swap size | 13.29 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:15:53 (26524): wrapper (7.9.26016): starting
10:15:53 (26524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A19_0.pdb
QB_A06_A19_0.xml
QB_A06_A19_equil.pdb
QB_A06_A19.inpcrd
QB_A06_A19_input.yaml
QB_A06_A19_mdlambda.pdb
QB_A06_A19_min.pdb
QB_A06_A19_npt.pdb
QB_A06_A19.pdb
QB_A06_A19.prmtop
QB_A06_A19_sys.xml
QB_A06_A19_therm.pdb
run.bat
run.sh
10:15:56 (26524): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:15:56 (26524): 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.
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
17:31:05 (26524): C:/Windows/system32/cmd.exe exited; CPU time 25879.984375
17:31:05 (26524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 431194435 bytes.
Dumping objects ->
{3835312} normal block at 0x000001842280C6C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835301} normal block at 0x000001842280C730, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835290} normal block at 0x000001842280CE30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835279} normal block at 0x0000018420A84C10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x0000018420A84BA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835237} normal block at 0x000001842285B570, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835226} normal block at 0x000001842286E5D0, 102 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) : {3835223} normal block at 0x0000018420A7D750, 8 bytes long.
Data: < ú „ > 00 00 FA 20 84 01 00 00
{3834575} normal block at 0x000001842286E470, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000018420A7D7F0, 8 bytes long.
Data: < Ö¦ „ > 00 D6 A6 20 84 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018420A70DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018420A71C90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000018420A85CA0, 16 bytes long.
Data: < g¨ „ > 18 67 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018420A85E30, 16 bytes long.
Data: <ðf¨ „ > F0 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018420A80900, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000018420A854D0, 16 bytes long.
Data: <Èf¨ „ > C8 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018420A85A70, 16 bytes long.
Data: < f¨ „ > A0 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018420A85A20, 16 bytes long.
Data: <xf¨ „ > 78 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018420A859D0, 16 bytes long.
Data: <Pf¨ „ > 50 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018420A84F20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000018420A85F20, 16 bytes long.
Data: <8 § „ > 38 06 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018420A80C60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000018420A86240, 16 bytes long.
Data: < § „ > 10 06 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018420A85980, 16 bytes long.
Data: <è § „ > E8 05 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018420A857F0, 16 bytes long.
Data: <À § „ > C0 05 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018420A85D40, 16 bytes long.
Data: < § „ > 98 05 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018420A861F0, 16 bytes long.
Data: <p § „ > 70 05 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018420A86100, 16 bytes long.
Data: <H § „ > 48 05 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018420A80A80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000018420A86150, 16 bytes long.
Data: < § „ > 20 05 A7 20 84 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018420A70520, 320 bytes long.
Data: <Pa¨ „ ¨ „ > 50 61 A8 20 84 01 00 00 80 0A A8 20 84 01 00 00
{276} normal block at 0x0000018420A85C50, 16 bytes long.
Data: <0f¨ „ > 30 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018420A85930, 16 bytes long.
Data: < f¨ „ > 08 66 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018420A81680, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000018420A858E0, 16 bytes long.
Data: <àe¨ „ > E0 65 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018420A81020, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000018420A85430, 16 bytes long.
Data: <(e¨ „ > 28 65 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018420A85B60, 16 bytes long.
Data: < e¨ „ > 00 65 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018420A85C00, 16 bytes long.
Data: <Ød¨ „ > D8 64 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018420A85700, 16 bytes long.
Data: <°d¨ „ > B0 64 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018420A860B0, 16 bytes long.
Data: < d¨ „ > 88 64 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018420A85750, 16 bytes long.
Data: <`d¨ „ > 60 64 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018420A857A0, 16 bytes long.
Data: <PJ¨ „ > 50 4A A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018420A84A50, 40 bytes long.
Data: < W¨ „ pµ…"„ > A0 57 A8 20 84 01 00 00 70 B5 85 22 84 01 00 00
{262} normal block at 0x0000018420A85890, 16 bytes long.
Data: <@d¨ „ > 40 64 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018420A86290, 16 bytes long.
Data: < d¨ „ > 18 64 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018420A814A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000018420A856B0, 16 bytes long.
Data: <ðc¨ „ > F0 63 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018420A863F0, 992 bytes long.
Data: <°V¨ „   ¨ „ > B0 56 A8 20 84 01 00 00 A0 14 A8 20 84 01 00 00
{94} normal block at 0x0000018420A80EA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000018420A7D700, 16 bytes long.
Data: <àI¨ „ > E0 49 A8 20 84 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000018420A849E0, 40 bytes long.
Data: < ק „   ¨ „ > 00 D7 A7 20 84 01 00 00 A0 0E A8 20 84 01 00 00
{71} normal block at 0x0000018420A7D110, 16 bytes long.
Data: < êãÝ÷ > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018420A7D6B0, 16 bytes long.
Data: <@éãÝ÷ > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018420A7D980, 16 bytes long.
Data: <øWàÝ÷ > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018420A7D660, 16 bytes long.
Data: <ØWàÝ÷ > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018420A7D3E0, 16 bytes long.
Data: <P àÝ÷ > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018420A7D610, 16 bytes long.
Data: <0 àÝ÷ > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018420A7CF80, 16 bytes long.
Data: <à àÝ÷ > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018420A7D0C0, 16 bytes long.
Data: < àÝ÷ > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018420A7DCA0, 16 bytes long.
Data: <p àÝ÷ > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018420A7D5C0, 16 bytes long.
Data: < ÀÞÝ÷ > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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