Task 38582512

Name PFKFB3_A28_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND4962_0
Workunit 31546819
Created 13 Dec 2025, 6:24:44 UTC
Sent 13 Dec 2025, 6:24:50 UTC
Report deadline 18 Dec 2025, 6:24:50 UTC
Received 14 Dec 2025, 16:00:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 8 hours 23 min 52 sec
CPU time 8 hours 23 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 829.29 MB
Peak swap size 13.06 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:49:21 (12080): wrapper (7.9.26016): starting
06:49:21 (12080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
06:49:24 (12080): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:49:24 (12080): 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 'D:\Boinc\slots\28\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 'D:\Boinc\slots\28\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
15:06:58 (12080): C:/Windows/system32/cmd.exe exited; CPU time 30232.968750
15:06:58 (12080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 484991117 bytes.
Dumping objects ->
{3835260} normal block at 0x000001E9D7624820, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835249} normal block at 0x000001E9D9450AA0, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835238} normal block at 0x000001E9D9451040, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835227} normal block at 0x000001E9D9450C80, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835216} normal block at 0x000001E9D9450980, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835185} normal block at 0x000001E9D76246D0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835174} normal block at 0x000001E9D941E9E0, 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) : {3835171} normal block at 0x000001E9D761DC20, 8 bytes long.
 Data: <  &#171;&#215;&#233;   > 00 00 AB D7 E9 01 00 00 
{3834559} normal block at 0x000001E9D941E880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E9D761DA40, 8 bytes long.
 Data: < &#212;`&#215;&#233;   > 80 D4 60 D7 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E9D7611240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E9D7612470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001E9D7625D00, 16 bytes long.
 Data: < db&#215;&#233;           > 08 64 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E9D7625D50, 16 bytes long.
 Data: <&#224;cb&#215;&#233;           > E0 63 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E9D7620DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001E9D7625120, 16 bytes long.
 Data: <&#184;cb&#215;&#233;           > B8 63 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9D7625FD0, 16 bytes long.
 Data: < cb&#215;&#233;           > 90 63 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9D7626070, 16 bytes long.
 Data: <hcb&#215;&#233;           > 68 63 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9D7625260, 16 bytes long.
 Data: <@cb&#215;&#233;           > 40 63 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E9D7624AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001E9D76252B0, 16 bytes long.
 Data: <h&#235;`&#215;&#233;           > 68 EB 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E9D76211D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001E9D7625B20, 16 bytes long.
 Data: <@&#235;`&#215;&#233;           > 40 EB 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9D76251C0, 16 bytes long.
 Data: < &#235;`&#215;&#233;           > 18 EB 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9D7625A30, 16 bytes long.
 Data: <&#240;&#234;`&#215;&#233;           > F0 EA 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9D7625850, 16 bytes long.
 Data: <&#200;&#234;`&#215;&#233;           > C8 EA 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9D7625B70, 16 bytes long.
 Data: <&#160;&#234;`&#215;&#233;           > A0 EA 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9D76258F0, 16 bytes long.
 Data: <x&#234;`&#215;&#233;           > 78 EA 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9D7620510, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001E9D7625760, 16 bytes long.
 Data: <P&#234;`&#215;&#233;           > 50 EA 60 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E9D760EA50, 320 bytes long.
 Data: <`Wb&#215;&#233;     b&#215;&#233;   > 60 57 62 D7 E9 01 00 00 10 05 62 D7 E9 01 00 00 
{274} normal block at 0x000001E9D7625210, 16 bytes long.
 Data: < cb&#215;&#233;           > 20 63 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E9D7625CB0, 16 bytes long.
 Data: <&#248;bb&#215;&#233;           > F8 62 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E9D76208D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001E9D7625DF0, 16 bytes long.
 Data: <&#208;bb&#215;&#233;           > D0 62 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E9D7621410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001E9D7626020, 16 bytes long.
 Data: < bb&#215;&#233;           > 18 62 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9D76254E0, 16 bytes long.
 Data: <&#240;ab&#215;&#233;           > F0 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9D7625C60, 16 bytes long.
 Data: <&#200;ab&#215;&#233;           > C8 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9D7625C10, 16 bytes long.
 Data: <&#160;ab&#215;&#233;           > A0 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9D7625710, 16 bytes long.
 Data: <xab&#215;&#233;           > 78 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9D7625300, 16 bytes long.
 Data: <Pab&#215;&#233;           > 50 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9D7625F30, 16 bytes long.
 Data: < Eb&#215;&#233;           > 10 45 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9D7624510, 40 bytes long.
 Data: <0_b&#215;&#233;   &#208;Fb&#215;&#233;   > 30 5F 62 D7 E9 01 00 00 D0 46 62 D7 E9 01 00 00 
{260} normal block at 0x000001E9D7625170, 16 bytes long.
 Data: <0ab&#215;&#233;           > 30 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9D76259E0, 16 bytes long.
 Data: < ab&#215;&#233;           > 08 61 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E9D7620ED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001E9D7625AD0, 16 bytes long.
 Data: <&#224;`b&#215;&#233;           > E0 60 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E9D76260E0, 992 bytes long.
 Data: <&#208;Zb&#215;&#233;   &#208; b&#215;&#233;   > D0 5A 62 D7 E9 01 00 00 D0 0E 62 D7 E9 01 00 00 
{92} normal block at 0x000001E9D7620C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001E9D761CF00, 16 bytes long.
 Data: <@ b&#215;&#233;           > 40 04 62 D7 E9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E9D7620440, 40 bytes long.
 Data: < &#207;a&#215;&#233;     b&#215;&#233;   > 00 CF 61 D7 E9 01 00 00 90 0C 62 D7 E9 01 00 00 
{69} normal block at 0x000001E9D761DC70, 16 bytes long.
 Data: < &#234;&#248;&#148;&#246;           > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E9D761D770, 16 bytes long.
 Data: <@&#233;&#248;&#148;&#246;           > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9D761D6D0, 16 bytes long.
 Data: <&#248;W&#245;&#148;&#246;           > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9D761DCC0, 16 bytes long.
 Data: <&#216;W&#245;&#148;&#246;           > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9D761DBD0, 16 bytes long.
 Data: <P &#245;&#148;&#246;           > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9D761CFF0, 16 bytes long.
 Data: <0 &#245;&#148;&#246;           > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9D761DB30, 16 bytes long.
 Data: <&#224; &#245;&#148;&#246;           > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E9D761CFA0, 16 bytes long.
 Data: <  &#245;&#148;&#246;           > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E9D761CE10, 16 bytes long.
 Data: <p &#245;&#148;&#246;           > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E9D761D130, 16 bytes long.
 Data: < &#192;&#243;&#148;&#246;           > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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