Task 38582153

Name PFKFB3_A14_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9736_0
Workunit 31546513
Created 12 Dec 2025, 22:18:12 UTC
Sent 12 Dec 2025, 22:18:17 UTC
Report deadline 17 Dec 2025, 22:18:17 UTC
Received 13 Dec 2025, 19:51:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627736
Run time 18 hours 40 min 35 sec
CPU time 18 hours 40 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,261.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.70 MB
Peak swap size 9.79 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:45:06 (24496): wrapper (7.9.26016): starting
16:45:06 (24496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
16:45:15 (24496): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:45:15 (24496): 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\26\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835096} normal block at 0x00000273B3B1D720, 8 bytes long.
 Data: <    s   > 00 00 AB B3 73 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000273B3B0D4D0, 1080 bytes long.
 Data: < {      0       > 9C 7B 00 00 CD CD CD CD 30 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000273B3B11160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:48:41 (29132): wrapper (7.9.26016): starting
16:48:41 (29132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
  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\26\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x00000159614A5F10, 8 bytes long.
 Data: <  EaY   > 00 00 45 61 59 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000159614A6530, 1080 bytes long.
 Data: <\u              > 5C 75 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:11:18 (34408): wrapper (7.9.26016): starting
17:11:18 (34408): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x000001ABC5F35DF0, 8 bytes long.
 Data: <  A     > 00 00 41 C6 AB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001ABC5F36500, 1080 bytes long.
 Data: <(               > 28 0C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
17:16:21 (29988): wrapper (7.9.26016): starting
17:16:21 (29988): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x00000247F2185A00, 8 bytes long.
 Data: <    G   > 00 00 10 F2 47 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000247F2186020, 1080 bytes long.
 Data: <H7              > 48 37 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:35:02 (21688): wrapper (7.9.26016): starting
09:35:02 (21688): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x0000015647444F60, 8 bytes long.
 Data: <  :GV   > 00 00 3A 47 56 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000156474462C0, 1080 bytes long.
 Data: <8E              > 38 45 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:40:04 (28544): wrapper (7.9.26016): starting
09:40:04 (28544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x00000226E34E5330, 8 bytes long.
 Data: <    &   > 00 00 98 E3 26 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000226E34E6530, 1080 bytes long.
 Data: < <              > C8 3C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:49:35 (27436): wrapper (7.9.26016): starting
09:49:35 (27436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x0000020763505750, 8 bytes long.
 Data: <  Mc    > 00 00 4D 63 07 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000020763506560, 1080 bytes long.
 Data: < _              > B4 5F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:57:52 (33536): wrapper (7.9.26016): starting
09:57:52 (33536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x000002178C6B67A0, 8 bytes long.
 Data: <  e     > 00 00 65 8C 17 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002178C6B7290, 1080 bytes long.
 Data: < s              > A0 73 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:02:53 (26644): wrapper (7.9.26016): starting
10:02:53 (26644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x00000288B8D87650, 8 bytes long.
 Data: <        > 00 00 14 B9 88 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000288B8D87FE0, 1080 bytes long.
 Data: < V              > 20 56 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:21:29 (22148): wrapper (7.9.26016): starting
10:21:29 (22148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x000001E5F9F45700, 8 bytes long.
 Data: <        > 00 00 F0 F9 E5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001E5F9F46360, 1080 bytes long.
 Data: < F              > F4 46 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:26:31 (27868): wrapper (7.9.26016): starting
10:26:31 (27868): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x0000018BA5715930, 8 bytes long.
 Data: <  $     > 00 00 24 A7 8B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000018BA57163B0, 1080 bytes long.
 Data: < o              > D0 6F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:49:19 (8168): wrapper (7.9.26016): starting
10:49:19 (8168): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1443} normal block at 0x000001763DE65970, 8 bytes long.
 Data: <  6>v   > 00 00 36 3E 76 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001763DE66530, 1080 bytes long.
 Data: <|a              > 7C 61 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:54:21 (26348): wrapper (7.9.26016): starting
10:54:21 (26348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\26\tmp already exists.
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
13:44:42 (26348): C:/Windows/system32/cmd.exe exited; CPU time 10246.703125
13:44:42 (26348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 223653499 bytes.
Dumping objects ->
{1531} normal block at 0x0000019B92664A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1520} normal block at 0x0000019B92664AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1509} normal block at 0x0000019B926647E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1498} normal block at 0x0000019B926649A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1487} normal block at 0x0000019B92664850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1456} normal block at 0x0000019B92650550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1443} normal block at 0x0000019B92665BF0, 8 bytes long.
 Data: <  _     > 00 00 5F 92 9B 01 00 00 
{304} normal block at 0x0000019B92665150, 8 bytes long.
 Data: <0ef     > 30 65 66 92 9B 01 00 00 
{295} normal block at 0x0000019B92651890, 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 0x0000019B92665380, 16 bytes long.
 Data: <8df             > 38 64 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B92665330, 16 bytes long.
 Data: < df             > 10 64 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B92660960, 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 0x0000019B92665290, 16 bytes long.
 Data: < cf             > E8 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B92666050, 16 bytes long.
 Data: < cf             > C0 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019B92666000, 16 bytes long.
 Data: < cf             > 98 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B926651F0, 16 bytes long.
 Data: <pcf             > 70 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019B92664C40, 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 0x0000019B92665FB0, 16 bytes long.
 Data: <  d             > 88 B2 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B92660D20, 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 0x0000019B92665F10, 16 bytes long.
 Data: <` d             > 60 B2 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B92665EC0, 16 bytes long.
 Data: <8 d             > 38 B2 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B92665DD0, 16 bytes long.
 Data: <  d             > 10 B2 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B92665D30, 16 bytes long.
 Data: <  d             > E8 B1 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019B92665F60, 16 bytes long.
 Data: <  d             > C0 B1 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B92665880, 16 bytes long.
 Data: <  d             > 98 B1 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019B92660EA0, 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 0x0000019B926651A0, 16 bytes long.
 Data: <p d             > 70 B1 64 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B9264B170, 320 bytes long.
 Data: < Qf       f     > A0 51 66 92 9B 01 00 00 A0 0E 66 92 9B 01 00 00 
{274} normal block at 0x0000019B92665740, 16 bytes long.
 Data: <Pcf             > 50 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B92665E20, 16 bytes long.
 Data: <(cf             > 28 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019B92661080, 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 0x0000019B92665560, 16 bytes long.
 Data: < cf             > 00 63 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019B92660A20, 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 0x0000019B92665CE0, 16 bytes long.
 Data: <Hbf             > 48 62 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B926652E0, 16 bytes long.
 Data: < bf             > 20 62 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B92665C90, 16 bytes long.
 Data: < af             > F8 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019B926655B0, 16 bytes long.
 Data: < af             > D0 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B92665240, 16 bytes long.
 Data: < af             > A8 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B926660A0, 16 bytes long.
 Data: < af             > 80 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B92665C40, 16 bytes long.
 Data: <0If             > 30 49 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B92664930, 40 bytes long.
 Data: <@\f     P e     > 40 5C 66 92 9B 01 00 00 50 05 65 92 9B 01 00 00 
{260} normal block at 0x0000019B92665830, 16 bytes long.
 Data: <`af             > 60 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B92665790, 16 bytes long.
 Data: <8af             > 38 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019B926606C0, 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 0x0000019B92665A60, 16 bytes long.
 Data: < af             > 10 61 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019B92666110, 992 bytes long.
 Data: <`Zf       f     > 60 5A 66 92 9B 01 00 00 C0 06 66 92 9B 01 00 00 
{92} normal block at 0x0000019B92660D80, 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 0x0000019B9265D570, 16 bytes long.
 Data: <  f             > 20 04 66 92 9B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019B92660420, 40 bytes long.
 Data: <p e       f     > 70 D5 65 92 9B 01 00 00 80 0D 66 92 9B 01 00 00 
{69} normal block at 0x0000019B9265D520, 16 bytes long.
 Data: <                > 80 EA 81 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B9265D4D0, 16 bytes long.
 Data: <@               > 40 E9 81 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B9265CF80, 16 bytes long.
 Data: < W~             > F8 57 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B9265D6B0, 16 bytes long.
 Data: < W~             > D8 57 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B9265CEE0, 16 bytes long.
 Data: <P ~             > 50 04 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B9265D750, 16 bytes long.
 Data: <0 ~             > 30 04 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B9265CE90, 16 bytes long.
 Data: <  ~             > E0 02 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019B9265DCF0, 16 bytes long.
 Data: <  ~             > 10 04 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019B9265DA70, 16 bytes long.
 Data: <p ~             > 70 04 7E 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019B9265D0C0, 16 bytes long.
 Data: <  |             > 18 C0 7C 12 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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