Task 38583548

Name PFKFB3_A28_A07_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6600_0
Workunit 31547649
Created 14 Dec 2025, 8:29:24 UTC
Sent 14 Dec 2025, 8:29:29 UTC
Report deadline 19 Dec 2025, 8:29:29 UTC
Received 14 Dec 2025, 14:14:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 521288
Run time 5 hours 42 min 43 sec
CPU time 5 hours 42 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.13 MB
Peak swap size 10.12 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
09:30:59 (3140): wrapper (7.9.26016): starting
09:30:59 (3140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
09:31:01 (3140): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:31:01 (3140): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
15:08:58 (3140): C:/Windows/system32/cmd.exe exited; CPU time 20563.406250
15:08:58 (3140): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 368438639 bytes.
Dumping objects ->
{3835651} normal block at 0x000001F37688DE00, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835640} normal block at 0x000001F37688E110, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835629} normal block at 0x000001F374BD5600, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835618} normal block at 0x000001F374BD5590, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835607} normal block at 0x000001F374BD5520, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835576} normal block at 0x000001F3768D4EB0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835565} normal block at 0x000001F3768E8B10, 195 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) : {3835562} normal block at 0x000001F374BCAF30, 8 bytes long.
 Data: <  &#181;t&#243;   > 00 00 B5 74 F3 01 00 00 
{3834735} normal block at 0x000001F3768E9B10, 195 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 0x000001F374BCAD50, 8 bytes long.
 Data: < &#218;&#187;t&#243;   > 90 DA BB 74 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F374BC1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F374BC2510, 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 0x000001F374BD62F0, 16 bytes long.
 Data: <Ho&#189;t&#243;           > 48 6F BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F374BD60C0, 16 bytes long.
 Data: < o&#189;t&#243;           > 20 6F BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F374BCFED0, 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 0x000001F374BD62A0, 16 bytes long.
 Data: <&#248;n&#189;t&#243;           > F8 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F374BD6980, 16 bytes long.
 Data: <&#208;n&#189;t&#243;           > D0 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F374BD5E90, 16 bytes long.
 Data: <&#168;n&#189;t&#243;           > A8 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F374BD6070, 16 bytes long.
 Data: < n&#189;t&#243;           > 80 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F374BD5440, 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 0x000001F374BD6700, 16 bytes long.
 Data: <&#200; &#188;t&#243;           > C8 0A BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F374BCFDB0, 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 0x000001F374BD66B0, 16 bytes long.
 Data: <&#160; &#188;t&#243;           > A0 0A BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F374BD5E40, 16 bytes long.
 Data: <x &#188;t&#243;           > 78 0A BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F374BD6480, 16 bytes long.
 Data: <P &#188;t&#243;           > 50 0A BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F374BD6200, 16 bytes long.
 Data: <( &#188;t&#243;           > 28 0A BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F374BD6890, 16 bytes long.
 Data: <  &#188;t&#243;           > 00 0A BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F374BD5DF0, 16 bytes long.
 Data: <&#216;	&#188;t&#243;           > D8 09 BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F374BD0290, 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 0x000001F374BD61B0, 16 bytes long.
 Data: <&#176;	&#188;t&#243;           > B0 09 BC 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F374BC09B0, 320 bytes long.
 Data: <&#176;a&#189;t&#243;     &#189;t&#243;   > B0 61 BD 74 F3 01 00 00 90 02 BD 74 F3 01 00 00 
{274} normal block at 0x000001F374BD5D00, 16 bytes long.
 Data: <`n&#189;t&#243;           > 60 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F374BD5FD0, 16 bytes long.
 Data: <8n&#189;t&#243;           > 38 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F374BD0650, 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 0x000001F374BD5DA0, 16 bytes long.
 Data: < n&#189;t&#243;           > 10 6E BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F374BCFE70, 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 0x000001F374BD6BB0, 16 bytes long.
 Data: <Xm&#189;t&#243;           > 58 6D BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F374BD5CB0, 16 bytes long.
 Data: <0m&#189;t&#243;           > 30 6D BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F374BD6B60, 16 bytes long.
 Data: < m&#189;t&#243;           > 08 6D BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F374BD6660, 16 bytes long.
 Data: <&#224;l&#189;t&#243;           > E0 6C BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F374BD6610, 16 bytes long.
 Data: <&#184;l&#189;t&#243;           > B8 6C BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F374BD6570, 16 bytes long.
 Data: < l&#189;t&#243;           > 90 6C BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F374BD6B10, 16 bytes long.
 Data: <&#240;R&#189;t&#243;           > F0 52 BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F374BD52F0, 40 bytes long.
 Data: < k&#189;t&#243;   &#176;N v&#243;   > 10 6B BD 74 F3 01 00 00 B0 4E 8D 76 F3 01 00 00 
{260} normal block at 0x000001F374BD5D50, 16 bytes long.
 Data: <pl&#189;t&#243;           > 70 6C BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F374BD6160, 16 bytes long.
 Data: <Hl&#189;t&#243;           > 48 6C BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F374BD01D0, 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 0x000001F374BD67A0, 16 bytes long.
 Data: < l&#189;t&#243;           > 20 6C BD 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F374BD6C20, 992 bytes long.
 Data: <&#160;g&#189;t&#243;   &#208; &#189;t&#243;   > A0 67 BD 74 F3 01 00 00 D0 01 BD 74 F3 01 00 00 
{92} normal block at 0x000001F374BCFD50, 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 0x000001F374BCA990, 16 bytes long.
 Data: < &#232;&#187;t&#243;           > 10 E8 BB 74 F3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F374BBE810, 40 bytes long.
 Data: < &#169;&#188;t&#243;   P&#253;&#188;t&#243;   > 90 A9 BC 74 F3 01 00 00 50 FD BC 74 F3 01 00 00 
{69} normal block at 0x000001F374BCB250, 16 bytes long.
 Data: < &#234;" &#247;           > 80 EA 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F374BCB7A0, 16 bytes long.
 Data: <@&#233;" &#247;           > 40 E9 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F374BCB8E0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F374BCAA80, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F374BCAEE0, 16 bytes long.
 Data: <P   &#247;           > 50 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F374BCAE90, 16 bytes long.
 Data: <0   &#247;           > 30 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F374BCADA0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F374BCAD00, 16 bytes long.
 Data: <    &#247;           > 10 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F374BCB340, 16 bytes long.
 Data: <p   &#247;           > 70 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F374BCB160, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1D 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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