Task 38582274

Name PFKFB3_A06_A19_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1006_0
Workunit 31546608
Created 13 Dec 2025, 0:41:34 UTC
Sent 13 Dec 2025, 0:41:36 UTC
Report deadline 18 Dec 2025, 0:41:36 UTC
Received 13 Dec 2025, 6:26:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580503
Run time 5 hours 42 min 2 sec
CPU time 5 hours 30 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,606.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 770.98 MB
Peak swap size 6.87 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:43:54 (18452): wrapper (7.9.26016): starting
05:43:54 (18452): 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
05:43:56 (18452): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:43:56 (18452): 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 'G:\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 'G:\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
11:25:05 (18452): C:/Windows/system32/cmd.exe exited; CPU time 19810.671875
11:25:05 (18452): 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: 272833013 bytes.
Dumping objects ->
{3835239} normal block at 0x0000019C04080840, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000019C040807D0, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000019C040815D0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000019C040816B0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000019C04081560, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x0000019C04189260, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000019C041EA390, 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) : {3835150} normal block at 0x0000019C02626990, 8 bytes long.
 Data: <  ` &#156;   > 00 00 60 02 9C 01 00 00 
{3834551} normal block at 0x0000019C041EA230, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x0000019C02626260, 8 bytes long.
 Data: <Paa &#156;   > 50 61 61 02 9C 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000019C0262EF40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000019C0262FE80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000019C02630930, 16 bytes long.
 Data: <  c &#156;           > 18 14 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000019C02630110, 16 bytes long.
 Data: <&#240; c &#156;           > F0 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019C026294F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000019C026300C0, 16 bytes long.
 Data: <&#200; c &#156;           > C8 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019C02630070, 16 bytes long.
 Data: <&#160; c &#156;           > A0 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019C02630020, 16 bytes long.
 Data: <x c &#156;           > 78 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019C026303E0, 16 bytes long.
 Data: <P c &#156;           > 50 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019C0262AAB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000019C02630610, 16 bytes long.
 Data: < &#254;b &#156;           > 18 FE 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019C026290D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000019C02630E80, 16 bytes long.
 Data: <&#240;&#253;b &#156;           > F0 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019C02630D40, 16 bytes long.
 Data: <&#200;&#253;b &#156;           > C8 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019C02630C50, 16 bytes long.
 Data: <&#160;&#253;b &#156;           > A0 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019C02630A70, 16 bytes long.
 Data: <x&#253;b &#156;           > 78 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019C02630B10, 16 bytes long.
 Data: <P&#253;b &#156;           > 50 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019C0262FF80, 16 bytes long.
 Data: <(&#253;b &#156;           > 28 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019C02628FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000019C02630E30, 16 bytes long.
 Data: < &#253;b &#156;           > 00 FD 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019C0262FD00, 320 bytes long.
 Data: <0 c &#156;   &#176;&#143;b &#156;   > 30 0E 63 02 9C 01 00 00 B0 8F 62 02 9C 01 00 00 
{282} normal block at 0x0000019C02630DE0, 16 bytes long.
 Data: <0 c &#156;           > 30 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019C026306B0, 16 bytes long.
 Data: <  c &#156;           > 08 13 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019C02629490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000019C02630BB0, 16 bytes long.
 Data: <&#224; c &#156;           > E0 12 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019C02629430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000019C026307A0, 16 bytes long.
 Data: <( c &#156;           > 28 12 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019C02630750, 16 bytes long.
 Data: <  c &#156;           > 00 12 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019C02630700, 16 bytes long.
 Data: <&#216; c &#156;           > D8 11 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019C02630CA0, 16 bytes long.
 Data: <&#176; c &#156;           > B0 11 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019C02630340, 16 bytes long.
 Data: <  c &#156;           > 88 11 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019C02630160, 16 bytes long.
 Data: <` c &#156;           > 60 11 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019C02630890, 16 bytes long.
 Data: <&#128;&#168;b &#156;           > 80 A8 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019C0262A880, 40 bytes long.
 Data: <&#144; c &#156;   `&#146;  &#156;   > 90 08 63 02 9C 01 00 00 60 92 18 04 9C 01 00 00 
{268} normal block at 0x0000019C02630A20, 16 bytes long.
 Data: <@ c &#156;           > 40 11 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019C02630C00, 16 bytes long.
 Data: <  c &#156;           > 18 11 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019C02629B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000019C026309D0, 16 bytes long.
 Data: <&#240; c &#156;           > F0 10 63 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019C026310F0, 992 bytes long.
 Data: <&#208;	c &#156;   P&#155;b &#156;   > D0 09 63 02 9C 01 00 00 50 9B 62 02 9C 01 00 00 
{100} normal block at 0x0000019C026291F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000019C02626710, 16 bytes long.
 Data: <&#160;&#174;b &#156;           > A0 AE 62 02 9C 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000019C0262AEA0, 40 bytes long.
 Data: < gb &#156;   &#240;&#145;b &#156;   > 10 67 62 02 9C 01 00 00 F0 91 62 02 9C 01 00 00 
{77} normal block at 0x0000019C026265D0, 16 bytes long.
 Data: <&#128;&#234;&#248; &#247;           > 80 EA F8 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000019C02626A80, 16 bytes long.
 Data: <@&#233;&#248; &#247;           > 40 E9 F8 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000019C026264E0, 16 bytes long.
 Data: <&#248;W&#245; &#247;           > F8 57 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019C026266C0, 16 bytes long.
 Data: <&#216;W&#245; &#247;           > D8 57 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019C02626B20, 16 bytes long.
 Data: <P &#245; &#247;           > 50 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019C02626CB0, 16 bytes long.
 Data: <0 &#245; &#247;           > 30 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019C02626C60, 16 bytes long.
 Data: <&#224; &#245; &#247;           > E0 02 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019C02626490, 16 bytes long.
 Data: <  &#245; &#247;           > 10 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019C026261C0, 16 bytes long.
 Data: <p &#245; &#247;           > 70 04 F5 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019C02626940, 16 bytes long.
 Data: < &#192;&#243; &#247;           > 18 C0 F3 0C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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