Task 38584464

Name PFKFB3_A15_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0478_0
Workunit 31548024
Created 17 Dec 2025, 16:45:32 UTC
Sent 17 Dec 2025, 16:45:37 UTC
Report deadline 22 Dec 2025, 16:45:37 UTC
Received 18 Dec 2025, 14:33:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626048
Run time 21 hours 46 min 23 sec
CPU time 21 hours 14 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.84 MB
Peak swap size 2.29 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:48:22 (9008): wrapper (7.9.26016): starting
17:48:22 (9008): 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
17:48:25 (9008): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:48:25 (9008): 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 'H:\Boinc\slots\3\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 'H:\Boinc\slots\3\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
15:32:40 (9008): C:/Windows/system32/cmd.exe exited; CPU time 76492.718750
15:32:40 (9008): 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: 1258830459 bytes.
Dumping objects ->
{3835252} normal block at 0x000001EECC5107D0, 48 bytes long.
 Data: <PATH=H:\Boinc\sl> 50 41 54 48 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835241} normal block at 0x000001EECC6558E0, 32 bytes long.
 Data: <HOME=H:\Boinc\sl> 48 4F 4D 45 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835230} normal block at 0x000001EECC655940, 32 bytes long.
 Data: <TMP=H:\Boinc\slo> 54 4D 50 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835219} normal block at 0x000001EECC656780, 32 bytes long.
 Data: <TEMP=H:\Boinc\sl> 54 45 4D 50 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835208} normal block at 0x000001EECC655A60, 32 bytes long.
 Data: <TMPDIR=H:\Boinc\> 54 4D 50 44 49 52 3D 48 3A 5C 42 6F 69 6E 63 5C 
{3835177} normal block at 0x000001EECC510DF0, 48 bytes long.
 Data: <PATH=H:\Boinc\sl> 50 41 54 48 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835163} normal block at 0x000001EECAAB82E0, 8 bytes long.
 Data: <  4&#204;&#238;   > 00 00 34 CC EE 01 00 00 
{3833955} normal block at 0x000001EECAAB8100, 8 bytes long.
 Data: <@Pj&#204;&#238;   > 40 50 6A CC EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EECAAC29F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EECAAABFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001EECAAC3CB0, 16 bytes long.
 Data: <&#232;J&#172;&#202;&#238;           > E8 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EECAAC46B0, 16 bytes long.
 Data: <&#192;J&#172;&#202;&#238;           > C0 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EECAABCC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001EECAAC3B70, 16 bytes long.
 Data: < J&#172;&#202;&#238;           > 98 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EECAAC4110, 16 bytes long.
 Data: <pJ&#172;&#202;&#238;           > 70 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EECAAC4200, 16 bytes long.
 Data: <HJ&#172;&#202;&#238;           > 48 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EECAAC39E0, 16 bytes long.
 Data: < J&#172;&#202;&#238;           > 20 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EECAABE8C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001EECAAC3850, 16 bytes long.
 Data: <&#168;`&#170;&#202;&#238;           > A8 60 AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EECAABD370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001EECAAC3990, 16 bytes long.
 Data: < `&#170;&#202;&#238;           > 80 60 AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EECAAC4160, 16 bytes long.
 Data: <X`&#170;&#202;&#238;           > 58 60 AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EECAAC3E90, 16 bytes long.
 Data: <0`&#170;&#202;&#238;           > 30 60 AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EECAAC4610, 16 bytes long.
 Data: < `&#170;&#202;&#238;           > 08 60 AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EECAAC3C60, 16 bytes long.
 Data: <&#224;_&#170;&#202;&#238;           > E0 5F AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EECAAC3D00, 16 bytes long.
 Data: <&#184;_&#170;&#202;&#238;           > B8 5F AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EECAABC9B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001EECAAC45C0, 16 bytes long.
 Data: < _&#170;&#202;&#238;           > 90 5F AA CA EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EECAAA5F90, 320 bytes long.
 Data: <&#192;E&#172;&#202;&#238;   &#176;&#201;&#171;&#202;&#238;   > C0 45 AC CA EE 01 00 00 B0 C9 AB CA EE 01 00 00 
{273} normal block at 0x000001EECAAC3B20, 16 bytes long.
 Data: < J&#172;&#202;&#238;           > 00 4A AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EECAAC3FD0, 16 bytes long.
 Data: <&#216;I&#172;&#202;&#238;           > D8 49 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EECAABD1F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001EECAAC3C10, 16 bytes long.
 Data: <&#176;I&#172;&#202;&#238;           > B0 49 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EECAABD010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001EECAAC42F0, 16 bytes long.
 Data: <&#248;H&#172;&#202;&#238;           > F8 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EECAAC40C0, 16 bytes long.
 Data: <&#208;H&#172;&#202;&#238;           > D0 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EECAAC4700, 16 bytes long.
 Data: <&#168;H&#172;&#202;&#238;           > A8 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EECAAC4570, 16 bytes long.
 Data: < H&#172;&#202;&#238;           > 80 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EECAAC44D0, 16 bytes long.
 Data: <XH&#172;&#202;&#238;           > 58 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EECAAC3F80, 16 bytes long.
 Data: <0H&#172;&#202;&#238;           > 30 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EECAAC4020, 16 bytes long.
 Data: < &#231;&#171;&#202;&#238;           > 00 E7 AB CA EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EECAABE700, 40 bytes long.
 Data: < @&#172;&#202;&#238;   &#240; Q&#204;&#238;   > 20 40 AC CA EE 01 00 00 F0 0D 51 CC EE 01 00 00 
{259} normal block at 0x000001EECAAC3F30, 16 bytes long.
 Data: < H&#172;&#202;&#238;           > 10 48 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EECAAC3940, 16 bytes long.
 Data: <&#232;G&#172;&#202;&#238;           > E8 47 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EECAABD070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001EECAAC4520, 16 bytes long.
 Data: <&#192;G&#172;&#202;&#238;           > C0 47 AC CA EE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EECAAC47C0, 992 bytes long.
 Data: < E&#172;&#202;&#238;   p&#208;&#171;&#202;&#238;   > 20 45 AC CA EE 01 00 00 70 D0 AB CA EE 01 00 00 
{91} normal block at 0x000001EECAABD490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001EECAAB8290, 16 bytes long.
 Data: <P&#232;&#171;&#202;&#238;           > 50 E8 AB CA EE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EECAABE850, 40 bytes long.
 Data: < &#130;&#171;&#202;&#238;    &#212;&#171;&#202;&#238;   > 90 82 AB CA EE 01 00 00 90 D4 AB CA EE 01 00 00 
{68} normal block at 0x000001EECAAB7BB0, 16 bytes long.
 Data: < &#234;I&#189;&#247;           > 80 EA 49 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EECAAB8240, 16 bytes long.
 Data: <@&#233;I&#189;&#247;           > 40 E9 49 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EECAAB7660, 16 bytes long.
 Data: <&#248;WF&#189;&#247;           > F8 57 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EECAAB77A0, 16 bytes long.
 Data: <&#216;WF&#189;&#247;           > D8 57 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EECAAB7840, 16 bytes long.
 Data: <P F&#189;&#247;           > 50 04 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EECAAB7480, 16 bytes long.
 Data: <0 F&#189;&#247;           > 30 04 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EECAAB7B10, 16 bytes long.
 Data: <&#224; F&#189;&#247;           > E0 02 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EECAAB7570, 16 bytes long.
 Data: <  F&#189;&#247;           > 10 04 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EECAAB79D0, 16 bytes long.
 Data: <p F&#189;&#247;           > 70 04 46 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EECAAB7E80, 16 bytes long.
 Data: < &#192;D&#189;&#247;           > 18 C0 44 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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