Task 38581044

Name PFKFB3_A06_A19_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5598_0
Workunit 31545570
Created 12 Dec 2025, 10:31:46 UTC
Sent 12 Dec 2025, 10:31:50 UTC
Report deadline 17 Dec 2025, 10:31:50 UTC
Received 13 Dec 2025, 0:26:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 13 hours 42 min 54 sec
CPU time 13 hours 39 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.19 MB
Peak swap size 13.01 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:40:16 (16392): wrapper (7.9.26016): starting
02:40:16 (16392): 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
02:40:18 (16392): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:40:18 (16392): 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
16:22:26 (16392): C:/Windows/system32/cmd.exe exited; CPU time 49170.187500
16:22:26 (16392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 726276139 bytes.
Dumping objects ->
{3835333} normal block at 0x000001D6D9AFCE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001D6D7C54790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001D6D7C548E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001D6D7C54E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001D6D7C54CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001D6D9B43CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001D6D9AF34A0, 235 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) : {3835244} normal block at 0x000001D6D7C4D250, 8 bytes long.
 Data: <   &#216;&#214;   > 00 00 15 D8 D6 01 00 00 
{3834596} normal block at 0x000001D6D9AF3700, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D6D7C4CFD0, 8 bytes long.
 Data: <&#160;&#213;&#195;&#215;&#214;   > A0 D5 C3 D7 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D6D7C40710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D6D7C418D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D6D7C55B70, 16 bytes long.
 Data: < f&#197;&#215;&#214;           > 88 66 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D6D7C56070, 16 bytes long.
 Data: <`f&#197;&#215;&#214;           > 60 66 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D6D7C50F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D6D7C55C60, 16 bytes long.
 Data: <8f&#197;&#215;&#214;           > 38 66 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D6D7C55B20, 16 bytes long.
 Data: < f&#197;&#215;&#214;           > 10 66 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6D7C55670, 16 bytes long.
 Data: <&#232;e&#197;&#215;&#214;           > E8 65 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6D7C55FD0, 16 bytes long.
 Data: <&#192;e&#197;&#215;&#214;           > C0 65 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6D7C54B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D6D7C55620, 16 bytes long.
 Data: <x&#191;&#195;&#215;&#214;           > 78 BF C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D6D7C51170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D6D7C56020, 16 bytes long.
 Data: <P&#191;&#195;&#215;&#214;           > 50 BF C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D6D7C55DF0, 16 bytes long.
 Data: <(&#191;&#195;&#215;&#214;           > 28 BF C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6D7C55DA0, 16 bytes long.
 Data: < &#191;&#195;&#215;&#214;           > 00 BF C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6D7C55710, 16 bytes long.
 Data: <&#216;&#190;&#195;&#215;&#214;           > D8 BE C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6D7C55AD0, 16 bytes long.
 Data: <&#176;&#190;&#195;&#215;&#214;           > B0 BE C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6D7C56200, 16 bytes long.
 Data: < &#190;&#195;&#215;&#214;           > 88 BE C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6D7C51290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D6D7C55E90, 16 bytes long.
 Data: <`&#190;&#195;&#215;&#214;           > 60 BE C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D6D7C3BE60, 320 bytes long.
 Data: < ^&#197;&#215;&#214;     &#197;&#215;&#214;   > 90 5E C5 D7 D6 01 00 00 90 12 C5 D7 D6 01 00 00 
{275} normal block at 0x000001D6D7C55A30, 16 bytes long.
 Data: <&#160;e&#197;&#215;&#214;           > A0 65 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D6D7C55EE0, 16 bytes long.
 Data: <xe&#197;&#215;&#214;           > 78 65 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6D7C511D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D6D7C559E0, 16 bytes long.
 Data: <Pe&#197;&#215;&#214;           > 50 65 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D6D7C51470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D6D7C55940, 16 bytes long.
 Data: < d&#197;&#215;&#214;           > 98 64 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D6D7C562F0, 16 bytes long.
 Data: <pd&#197;&#215;&#214;           > 70 64 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6D7C55580, 16 bytes long.
 Data: <Hd&#197;&#215;&#214;           > 48 64 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6D7C55D50, 16 bytes long.
 Data: < d&#197;&#215;&#214;           > 20 64 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6D7C561B0, 16 bytes long.
 Data: <&#248;c&#197;&#215;&#214;           > F8 63 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6D7C55990, 16 bytes long.
 Data: <&#208;c&#197;&#215;&#214;           > D0 63 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D6D7C556C0, 16 bytes long.
 Data: <&#240;K&#197;&#215;&#214;           > F0 4B C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6D7C54BF0, 40 bytes long.
 Data: <&#192;V&#197;&#215;&#214;   &#160;<&#180;&#217;&#214;   > C0 56 C5 D7 D6 01 00 00 A0 3C B4 D9 D6 01 00 00 
{261} normal block at 0x000001D6D7C558A0, 16 bytes long.
 Data: <&#176;c&#197;&#215;&#214;           > B0 63 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D6D7C55850, 16 bytes long.
 Data: < c&#197;&#215;&#214;           > 88 63 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6D7C509F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D6D7C55800, 16 bytes long.
 Data: <`c&#197;&#215;&#214;           > 60 63 C5 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D6D7C56360, 992 bytes long.
 Data: < X&#197;&#215;&#214;   &#240;	&#197;&#215;&#214;   > 00 58 C5 D7 D6 01 00 00 F0 09 C5 D7 D6 01 00 00 
{93} normal block at 0x000001D6D7C51710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D6D7C4D110, 16 bytes long.
 Data: < &#197;&#195;&#215;&#214;           > 20 C5 C3 D7 D6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D6D7C3C520, 40 bytes long.
 Data: < &#209;&#196;&#215;&#214;     &#197;&#215;&#214;   > 10 D1 C4 D7 D6 01 00 00 10 17 C5 D7 D6 01 00 00 
{70} normal block at 0x000001D6D7C4DD90, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D6D7C4D070, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6D7C4D520, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6D7C4DB60, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6D7C4D6B0, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6D7C4D4D0, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6D7C4CF80, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6D7C4DED0, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6D7C4D660, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6D7C4D200, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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