Task 38582033

Name PFKFB3_A28_A32_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5264_0
Workunit 31546405
Created 12 Dec 2025, 19:36:04 UTC
Sent 12 Dec 2025, 19:36:08 UTC
Report deadline 17 Dec 2025, 19:36:08 UTC
Received 14 Dec 2025, 1:29:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 7 hours 49 min 20 sec
CPU time 7 hours 49 min 20 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 826.58 MB
Peak swap size 13.11 GB
Peak disk usage 3.85 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:49:12 (17372): wrapper (7.9.26016): starting
16:49:12 (17372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A32_0.pdb
QB_A28_A32_0.xml
QB_A28_A32_equil.pdb
QB_A28_A32.inpcrd
QB_A28_A32_input.yaml
QB_A28_A32_mdlambda.pdb
QB_A28_A32_min.pdb
QB_A28_A32_npt.pdb
QB_A28_A32.pdb
QB_A28_A32.prmtop
QB_A28_A32_sys.xml
QB_A28_A32_therm.pdb
run.bat
run.sh
16:49:15 (17372): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:49:15 (17372): 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\47\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\47\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
00:35:52 (17372): C:/Windows/system32/cmd.exe exited; CPU time 28160.125000
00:35:52 (17372): 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: 455946969 bytes.
Dumping objects ->
{3835260} normal block at 0x00000249D6A546D0, 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 0x00000249D889FF00, 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 0x00000249D889F780, 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 0x00000249D889FA20, 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 0x00000249D889F540, 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 0x00000249D6A54580, 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 0x00000249D886E2C0, 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 0x00000249D6A4D080, 8 bytes long.
 Data: <  &#240;&#214;I   > 00 00 F0 D6 49 02 00 00 
{3834559} normal block at 0x00000249D886DF50, 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 0x00000249D6A4CFE0, 8 bytes long.
 Data: < &#212;&#163;&#214;I   > 80 D4 A3 D6 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000249D6A41FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249D6A40500, 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 0x00000249D6A55D40, 16 bytes long.
 Data: <&#184;b&#165;&#214;I           > B8 62 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000249D6A55070, 16 bytes long.
 Data: < b&#165;&#214;I           > 90 62 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249D6A50CC0, 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 0x00000249D6A557F0, 16 bytes long.
 Data: <hb&#165;&#214;I           > 68 62 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249D6A55250, 16 bytes long.
 Data: <@b&#165;&#214;I           > 40 62 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000249D6A55200, 16 bytes long.
 Data: < b&#165;&#214;I           > 18 62 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249D6A553E0, 16 bytes long.
 Data: <&#240;a&#165;&#214;I           > F0 61 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000249D6A544A0, 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 0x00000249D6A55980, 16 bytes long.
 Data: <( &#164;&#214;I           > 28 13 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000249D6A50600, 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 0x00000249D6A55480, 16 bytes long.
 Data: <  &#164;&#214;I           > 00 13 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249D6A55F20, 16 bytes long.
 Data: <&#216; &#164;&#214;I           > D8 12 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249D6A55E30, 16 bytes long.
 Data: <&#176; &#164;&#214;I           > B0 12 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249D6A559D0, 16 bytes long.
 Data: <  &#164;&#214;I           > 88 12 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000249D6A552A0, 16 bytes long.
 Data: <` &#164;&#214;I           > 60 12 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249D6A55160, 16 bytes long.
 Data: <8 &#164;&#214;I           > 38 12 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000249D6A504E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000249D6A550C0, 16 bytes long.
 Data: <  &#164;&#214;I           > 10 12 A4 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249D6A41210, 320 bytes long.
 Data: <&#192;P&#165;&#214;I   &#224; &#165;&#214;I   > C0 50 A5 D6 49 02 00 00 E0 04 A5 D6 49 02 00 00 
{274} normal block at 0x00000249D6A55CA0, 16 bytes long.
 Data: <&#208;a&#165;&#214;I           > D0 61 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000249D6A55CF0, 16 bytes long.
 Data: <&#168;a&#165;&#214;I           > A8 61 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249D6A50FC0, 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 0x00000249D6A55020, 16 bytes long.
 Data: < a&#165;&#214;I           > 80 61 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249D6A506C0, 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 0x00000249D6A55C50, 16 bytes long.
 Data: <&#200;`&#165;&#214;I           > C8 60 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000249D6A55BB0, 16 bytes long.
 Data: <&#160;`&#165;&#214;I           > A0 60 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249D6A55520, 16 bytes long.
 Data: <x`&#165;&#214;I           > 78 60 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000249D6A55390, 16 bytes long.
 Data: <P`&#165;&#214;I           > 50 60 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249D6A55750, 16 bytes long.
 Data: <(`&#165;&#214;I           > 28 60 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249D6A55340, 16 bytes long.
 Data: < `&#165;&#214;I           > 00 60 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000249D6A55660, 16 bytes long.
 Data: <&#192;C&#165;&#214;I           > C0 43 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249D6A543C0, 40 bytes long.
 Data: <`V&#165;&#214;I    E&#165;&#214;I   > 60 56 A5 D6 49 02 00 00 80 45 A5 D6 49 02 00 00 
{260} normal block at 0x00000249D6A55B10, 16 bytes long.
 Data: <&#224;_&#165;&#214;I           > E0 5F A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000249D6A551B0, 16 bytes long.
 Data: <&#184;_&#165;&#214;I           > B8 5F A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000249D6A50480, 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 0x00000249D6A55D90, 16 bytes long.
 Data: < _&#165;&#214;I           > 90 5F A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000249D6A55F90, 992 bytes long.
 Data: < ]&#165;&#214;I     &#165;&#214;I   > 90 5D A5 D6 49 02 00 00 80 04 A5 D6 49 02 00 00 
{92} normal block at 0x00000249D6A50780, 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 0x00000249D6A4D850, 16 bytes long.
 Data: <&#240; &#165;&#214;I           > F0 02 A5 D6 49 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000249D6A502F0, 40 bytes long.
 Data: <P&#216;&#164;&#214;I     &#165;&#214;I   > 50 D8 A4 D6 49 02 00 00 80 07 A5 D6 49 02 00 00 
{69} normal block at 0x00000249D6A4D7B0, 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 0x00000249D6A4CEF0, 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 0x00000249D6A4D8A0, 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 0x00000249D6A4DA80, 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 0x00000249D6A4CCC0, 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 0x00000249D6A4DB20, 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 0x00000249D6A4CD10, 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 0x00000249D6A4DA30, 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 0x00000249D6A4CE00, 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 0x00000249D6A4CEA0, 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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