Task 38581963

Name PFKFB3_A12_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2881_0
Workunit 31546348
Created 12 Dec 2025, 18:02:53 UTC
Sent 12 Dec 2025, 18:03:03 UTC
Report deadline 17 Dec 2025, 18:03:03 UTC
Received 12 Dec 2025, 23:44:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 3 hours 36 min 14 sec
CPU time 3 hours 36 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 824.96 MB
Peak swap size 13.18 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:09:38 (28500): wrapper (7.9.26016): starting
21:09:38 (28500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
21:09:40 (28500): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:09:40 (28500): 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:\DataBOINC\slots\4\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:\DataBOINC\slots\4\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
00:41:10 (28500): C:/Windows/system32/cmd.exe exited; CPU time 12974.546875
00:41:10 (28500): 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: 241201465 bytes.
Dumping objects ->
{3835603} normal block at 0x000001E6EDD994D0, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835592} normal block at 0x000001E6EFBB7520, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835581} normal block at 0x000001E6EFBB7160, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835570} normal block at 0x000001E6EFBB7280, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835559} normal block at 0x000001E6EFBB7100, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835528} normal block at 0x000001E6EDD99460, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835517} normal block at 0x000001E6EFB7EEC0, 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) : {3835514} normal block at 0x000001E6EDD6E020, 8 bytes long.
 Data: <  7&#238;&#230;   > 00 00 37 EE E6 01 00 00 
{3834714} normal block at 0x000001E6EFB7F180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001E6EDD6E2A0, 8 bytes long.
 Data: <@&#217;&#213;&#237;&#230;   > 40 D9 D5 ED E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E6EDD60BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E6EDD62960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E6EDD76A70, 16 bytes long.
 Data: <&#168;n&#215;&#237;&#230;           > A8 6E D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E6EDD763E0, 16 bytes long.
 Data: < n&#215;&#237;&#230;           > 80 6E D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E6EDD6FA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E6EDD76A20, 16 bytes long.
 Data: <Xn&#215;&#237;&#230;           > 58 6E D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E6EDD767A0, 16 bytes long.
 Data: <0n&#215;&#237;&#230;           > 30 6E D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E6EDD769D0, 16 bytes long.
 Data: < n&#215;&#237;&#230;           > 08 6E D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E6EDD75CB0, 16 bytes long.
 Data: <&#224;m&#215;&#237;&#230;           > E0 6D D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E6EDD74670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E6EDD76750, 16 bytes long.
 Data: <x	&#214;&#237;&#230;           > 78 09 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E6EDD701B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E6EDD767F0, 16 bytes long.
 Data: <P	&#214;&#237;&#230;           > 50 09 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E6EDD760C0, 16 bytes long.
 Data: <(	&#214;&#237;&#230;           > 28 09 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E6EDD75D00, 16 bytes long.
 Data: < 	&#214;&#237;&#230;           > 00 09 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E6EDD76250, 16 bytes long.
 Data: <&#216; &#214;&#237;&#230;           > D8 08 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E6EDD76610, 16 bytes long.
 Data: <&#176; &#214;&#237;&#230;           > B0 08 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E6EDD75EE0, 16 bytes long.
 Data: <  &#214;&#237;&#230;           > 88 08 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E6EDD6FD30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E6EDD765C0, 16 bytes long.
 Data: <` &#214;&#237;&#230;           > 60 08 D6 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E6EDD60860, 320 bytes long.
 Data: <&#192;e&#215;&#237;&#230;   0&#253;&#214;&#237;&#230;   > C0 65 D7 ED E6 01 00 00 30 FD D6 ED E6 01 00 00 
{277} normal block at 0x000001E6EDD76390, 16 bytes long.
 Data: <&#192;m&#215;&#237;&#230;           > C0 6D D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E6EDD76980, 16 bytes long.
 Data: < m&#215;&#237;&#230;           > 98 6D D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E6EDD70150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E6EDD76480, 16 bytes long.
 Data: <pm&#215;&#237;&#230;           > 70 6D D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E6EDD6F910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E6EDD76520, 16 bytes long.
 Data: <&#184;l&#215;&#237;&#230;           > B8 6C D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E6EDD76570, 16 bytes long.
 Data: < l&#215;&#237;&#230;           > 90 6C D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E6EDD76700, 16 bytes long.
 Data: <hl&#215;&#237;&#230;           > 68 6C D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E6EDD75E40, 16 bytes long.
 Data: <@l&#215;&#237;&#230;           > 40 6C D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E6EDD76430, 16 bytes long.
 Data: < l&#215;&#237;&#230;           > 18 6C D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E6EDD764D0, 16 bytes long.
 Data: <&#240;k&#215;&#237;&#230;           > F0 6B D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E6EDD762F0, 16 bytes long.
 Data: < E&#215;&#237;&#230;           > 20 45 D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E6EDD74520, 40 bytes long.
 Data: <&#240;b&#215;&#237;&#230;   `&#148;&#217;&#237;&#230;   > F0 62 D7 ED E6 01 00 00 60 94 D9 ED E6 01 00 00 
{263} normal block at 0x000001E6EDD75DA0, 16 bytes long.
 Data: <&#208;k&#215;&#237;&#230;           > D0 6B D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E6EDD766B0, 16 bytes long.
 Data: <&#168;k&#215;&#237;&#230;           > A8 6B D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E6EDD6FFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E6EDD76660, 16 bytes long.
 Data: < k&#215;&#237;&#230;           > 80 6B D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E6EDD76B80, 992 bytes long.
 Data: <`f&#215;&#237;&#230;   &#208;&#255;&#214;&#237;&#230;   > 60 66 D7 ED E6 01 00 00 D0 FF D6 ED E6 01 00 00 
{95} normal block at 0x000001E6EDD702D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E6EDD6E250, 16 bytes long.
 Data: <&#224;?&#215;&#237;&#230;           > E0 3F D7 ED E6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E6EDD73FE0, 40 bytes long.
 Data: <P&#226;&#214;&#237;&#230;   &#208; &#215;&#237;&#230;   > 50 E2 D6 ED E6 01 00 00 D0 02 D7 ED E6 01 00 00 
{72} normal block at 0x000001E6EDD6E160, 16 bytes long.
 Data: < &#234;&#253;X&#246;           > 80 EA FD 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E6EDD6D580, 16 bytes long.
 Data: <@&#233;&#253;X&#246;           > 40 E9 FD 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E6EDD6E390, 16 bytes long.
 Data: <&#248;W&#250;X&#246;           > F8 57 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E6EDD6DFD0, 16 bytes long.
 Data: <&#216;W&#250;X&#246;           > D8 57 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E6EDD6DC10, 16 bytes long.
 Data: <P &#250;X&#246;           > 50 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E6EDD6E0C0, 16 bytes long.
 Data: <0 &#250;X&#246;           > 30 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E6EDD6E110, 16 bytes long.
 Data: <&#224; &#250;X&#246;           > E0 02 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E6EDD6D9E0, 16 bytes long.
 Data: <  &#250;X&#246;           > 10 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E6EDD6D5D0, 16 bytes long.
 Data: <p &#250;X&#246;           > 70 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E6EDD6DB70, 16 bytes long.
 Data: < &#192;&#248;X&#246;           > 18 C0 F8 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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