Task 38581113

Name PFKFB3_A15_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9438_0
Workunit 31545639
Created 12 Dec 2025, 10:34:47 UTC
Sent 12 Dec 2025, 10:35:09 UTC
Report deadline 17 Dec 2025, 10:35:09 UTC
Received 14 Dec 2025, 8:58:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 11 hours 32 min 57 sec
CPU time 10 hours 52 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.37 MB
Peak swap size 5.34 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:22:05 (19072): wrapper (7.9.26016): starting
13:22:05 (19072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
13:22:09 (19072): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:22:09 (19072): 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\12\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\12\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
00:53:33 (19072): C:/Windows/system32/cmd.exe exited; CPU time 39131.671875
00:53:33 (19072): 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: 635074115 bytes.
Dumping objects ->
{3835215} normal block at 0x000002883DEEC230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002883DEECA10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002883DEECB60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000002883DEECCB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000002883DEEC5B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000002883DF8CD00, 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) : {3835127} normal block at 0x000002883C3FE8E0, 8 bytes long.
 Data: <  <<    > 00 00 3C 3C 88 02 00 00 
{3833943} normal block at 0x000002883C3FEE80, 8 bytes long.
 Data: <0&#208;&#238;=    > 30 D0 EE 3D 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002883C400920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002883C3E6000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002883C3F61A0, 16 bytes long.
 Data: < .@<            > 18 2E 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002883C3F7050, 16 bytes long.
 Data: <&#240;-@<            > F0 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002883C3FB1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002883C3F6DD0, 16 bytes long.
 Data: <&#200;-@<            > C8 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002883C3F6D80, 16 bytes long.
 Data: <&#160;-@<            > A0 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002883C3F6D30, 16 bytes long.
 Data: <x-@<            > 78 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002883C3F6BF0, 16 bytes long.
 Data: <P-@<            > 50 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002883C3FD260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002883C3F6880, 16 bytes long.
 Data: < _><            > 98 5F 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002883C3FB960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002883C3F6830, 16 bytes long.
 Data: <p_><            > 70 5F 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002883C3F6BA0, 16 bytes long.
 Data: <H_><            > 48 5F 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002883C3F67E0, 16 bytes long.
 Data: < _><            > 20 5F 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002883C3F6790, 16 bytes long.
 Data: <&#248;^><            > F8 5E 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002883C3FEC00, 16 bytes long.
 Data: <&#208;^><            > D0 5E 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002883C3FEB10, 16 bytes long.
 Data: <&#168;^><            > A8 5E 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002883C3FB120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002883C3FECF0, 16 bytes long.
 Data: < ^><            > 80 5E 3E 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002883C3E5E80, 320 bytes long.
 Data: <&#240;&#236;?<     &#177;?<    > F0 EC 3F 3C 88 02 00 00 20 B1 3F 3C 88 02 00 00 
{267} normal block at 0x000002883C3FEBB0, 16 bytes long.
 Data: <0-@<            > 30 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002883C3FEAC0, 16 bytes long.
 Data: < -@<            > 08 2D 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002883C3FBCC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002883C3FEDE0, 16 bytes long.
 Data: <&#224;,@<            > E0 2C 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002883C3FBB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002883C3FED40, 16 bytes long.
 Data: <(,@<            > 28 2C 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002883C3FEF70, 16 bytes long.
 Data: < ,@<            > 00 2C 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002883C3FE890, 16 bytes long.
 Data: <&#216;+@<            > D8 2B 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002883C3FE980, 16 bytes long.
 Data: <&#176;+@<            > B0 2B 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002883C3FE9D0, 16 bytes long.
 Data: < +@<            > 88 2B 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002883C3FEA70, 16 bytes long.
 Data: <`+@<            > 60 2B 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002883C3FEF20, 16 bytes long.
 Data: <&#240;&#209;?<            > F0 D1 3F 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002883C3FD1F0, 40 bytes long.
 Data: < &#239;?<     &#205;&#248;=    > 20 EF 3F 3C 88 02 00 00 00 CD F8 3D 88 02 00 00 
{253} normal block at 0x000002883C3FECA0, 16 bytes long.
 Data: <@+@<            > 40 2B 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002883C3FEED0, 16 bytes long.
 Data: < +@<            > 18 2B 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002883C3FBA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002883C3FEB60, 16 bytes long.
 Data: <&#240;*@<            > F0 2A 40 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002883C402AF0, 992 bytes long.
 Data: <`&#235;?<     &#186;?<    > 60 EB 3F 3C 88 02 00 00 20 BA 3F 3C 88 02 00 00 
{85} normal block at 0x000002883C3FB840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002883C3F66A0, 16 bytes long.
 Data: <&#160;&#208;?<            > A0 D0 3F 3C 88 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002883C3FD0A0, 40 bytes long.
 Data: <&#160;f?<    @&#184;?<    > A0 66 3F 3C 88 02 00 00 40 B8 3F 3C 88 02 00 00 
{62} normal block at 0x000002883C3F6380, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002883C3F6600, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002883C3F7000, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002883C3F6970, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002883C3F6100, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002883C3F6920, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002883C3F6C40, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002883C3F6420, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002883C3F6290, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002883C3F68D0, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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