Task 38583079

Name PFKFB3_A27_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4103_0
Workunit 31547279
Created 13 Dec 2025, 18:49:49 UTC
Sent 13 Dec 2025, 18:49:51 UTC
Report deadline 18 Dec 2025, 18:49:51 UTC
Received 14 Dec 2025, 12:02:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 15 hours 7 min 50 sec
CPU time 15 hours 6 min 7 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 800.75 MB
Peak swap size 13.01 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:53:57 (17668): wrapper (7.9.26016): starting
12:53:57 (17668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
12:54:00 (17668): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:54:00 (17668): 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
04:00:41 (17668): C:/Windows/system32/cmd.exe exited; CPU time 54367.218750
04:00:41 (17668): 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: 798414857 bytes.
Dumping objects ->
{3835333} normal block at 0x0000017331CFC5E0, 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 0x0000017330094640, 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 0x0000017330094410, 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 0x0000017330094B10, 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 0x00000173300945D0, 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 0x0000017331D43E00, 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 0x0000017331CF3960, 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 0x000001733008D920, 8 bytes long.
 Data: <   0s   > 00 00 04 30 73 01 00 00 
{3834596} normal block at 0x0000017331CF3A90, 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 0x000001733008CED0, 8 bytes long.
 Data: <`E&#218;1s   > 60 45 DA 31 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000173300820E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001733007E8C0, 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 0x0000017330095480, 16 bytes long.
 Data: < c	0s           > 08 63 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017330095890, 16 bytes long.
 Data: <&#224;b	0s           > E0 62 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017330090970, 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 0x0000017330095A70, 16 bytes long.
 Data: <&#184;b	0s           > B8 62 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017330095E30, 16 bytes long.
 Data: < b	0s           > 90 62 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017330095D40, 16 bytes long.
 Data: <hb	0s           > 68 62 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017330095A20, 16 bytes long.
 Data: <@b	0s           > 40 62 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017330094800, 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 0x0000017330095570, 16 bytes long.
 Data: <X&#179; 0s           > 58 B3 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000173300911B0, 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 0x0000017330095DE0, 16 bytes long.
 Data: <0&#179; 0s           > 30 B3 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000173300955C0, 16 bytes long.
 Data: < &#179; 0s           > 08 B3 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017330095C00, 16 bytes long.
 Data: <&#224;&#178; 0s           > E0 B2 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017330095B10, 16 bytes long.
 Data: <&#184;&#178; 0s           > B8 B2 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017330095160, 16 bytes long.
 Data: < &#178; 0s           > 90 B2 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000173300957A0, 16 bytes long.
 Data: <h&#178; 0s           > 68 B2 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017330090AF0, 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 0x0000017330095840, 16 bytes long.
 Data: <@&#178; 0s           > 40 B2 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001733007B240, 320 bytes long.
 Data: <@X	0s   &#240; 	0s   > 40 58 09 30 73 01 00 00 F0 0A 09 30 73 01 00 00 
{275} normal block at 0x0000017330095F70, 16 bytes long.
 Data: < b	0s           > 20 62 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000173300954D0, 16 bytes long.
 Data: <&#248;a	0s           > F8 61 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017330090910, 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 0x0000017330095F20, 16 bytes long.
 Data: <&#208;a	0s           > D0 61 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017330091150, 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 0x0000017330095E80, 16 bytes long.
 Data: < a	0s           > 18 61 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000173300953E0, 16 bytes long.
 Data: <&#240;`	0s           > F0 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017330095390, 16 bytes long.
 Data: <&#200;`	0s           > C8 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017330095430, 16 bytes long.
 Data: <&#160;`	0s           > A0 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017330095980, 16 bytes long.
 Data: <x`	0s           > 78 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000173300958E0, 16 bytes long.
 Data: <P`	0s           > 50 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017330095070, 16 bytes long.
 Data: <&#176;F	0s           > B0 46 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000173300946B0, 40 bytes long.
 Data: <pP	0s    >&#212;1s   > 70 50 09 30 73 01 00 00 00 3E D4 31 73 01 00 00 
{261} normal block at 0x00000173300957F0, 16 bytes long.
 Data: <0`	0s           > 30 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017330095B60, 16 bytes long.
 Data: < `	0s           > 08 60 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000173300907F0, 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 0x00000173300956B0, 16 bytes long.
 Data: <&#224;_	0s           > E0 5F 09 30 73 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017330095FE0, 992 bytes long.
 Data: <&#176;V	0s   &#240; 	0s   > B0 56 09 30 73 01 00 00 F0 07 09 30 73 01 00 00 
{93} normal block at 0x0000017330091330, 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 0x000001733008D240, 16 bytes long.
 Data: <&#192;&#225; 0s           > C0 E1 07 30 73 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001733007E1C0, 40 bytes long.
 Data: <@&#210; 0s   0 	0s   > 40 D2 08 30 73 01 00 00 30 13 09 30 73 01 00 00 
{70} normal block at 0x000001733008CCF0, 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 0x000001733008CE80, 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 0x000001733008D560, 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 0x000001733008D150, 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 0x000001733008D100, 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 0x000001733008D7E0, 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 0x000001733008DA10, 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 0x000001733008D3D0, 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 0x000001733008D0B0, 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 0x000001733008D010, 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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