Task 38583339

Name JNK1_A20_A16_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND1323_0
Workunit 31547485
Created 14 Dec 2025, 1:54:49 UTC
Sent 14 Dec 2025, 1:54:56 UTC
Report deadline 19 Dec 2025, 1:54:56 UTC
Received 14 Dec 2025, 12:09:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631724
Run time 6 hours 15 min 51 sec
CPU time 6 hours 15 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,073.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.25 MB
Peak swap size 13.07 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:58:58 (32524): wrapper (7.9.26016): starting
02:58:58 (32524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16_equil.pdb
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16_mdlambda.pdb
QB_A20_A16_min.pdb
QB_A20_A16_npt.pdb
QB_A20_A16_out_merged_nowater.pdb
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
QB_A20_A16_therm.pdb
run.bat
run.sh
02:59:01 (32524): Library/usr/bin/tar.exe exited; CPU time 0.031250
02:59:01 (32524): 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\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 'C:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835205} normal block at 0x0000018705C2E1D0, 8 bytes long.
 Data: <        > 00 00 0E 06 87 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000018705C1DB20, 1080 bytes long.
 Data: <p}              > 70 7D 00 00 CD CD CD CD 08 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018705C20F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:35:39 (608): wrapper (7.9.26016): starting
06:35:39 (608): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849888} normal block at 0x000001C408D4E080, 8 bytes long.
 Data: <        > 00 00 CE 08 C4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x000001C408D3DB20, 1080 bytes long.
 Data: <\       h       > 5C 89 00 00 CD CD CD CD 68 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C408D418C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:27:38 (9572): wrapper (7.9.26016): starting
08:27:38 (9572): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849888} normal block at 0x0000013D8910DC60, 8 bytes long.
 Data: <  g =   > 00 00 67 89 3D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x0000013D891EEB10, 1080 bytes long.
 Data: <                > B4 82 00 00 CD CD CD CD 98 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000013D89101050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:03:48 (19104): wrapper (7.9.26016): starting
13:03:48 (19104): 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\0\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
13:07:10 (19104): C:/Windows/system32/cmd.exe exited; CPU time 3672.015625
13:07:10 (19104): 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: 2816356 bytes.
Dumping objects ->
{3849976} normal block at 0x000001AD5AA05680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849965} normal block at 0x000001AD5AA05530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849954} normal block at 0x000001AD5AA05840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849943} normal block at 0x000001AD5AA056F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849932} normal block at 0x000001AD5AA058B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849901} normal block at 0x000001AD5C896180, 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) : {3849888} normal block at 0x000001AD5A9FDD60, 8 bytes long.
 Data: <  &#239;Z&#173;   > 00 00 EF 5A AD 01 00 00 
{3848652} normal block at 0x000001AD5A9FDC20, 8 bytes long.
 Data: < &#219;&#158;Z&#173;   > 20 DB 9E 5A AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001AD5A9F1410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001AD5A9F2000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001AD5AA06CD0, 16 bytes long.
 Data: <&#248;q&#160;Z&#173;           > F8 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001AD5AA06C80, 16 bytes long.
 Data: <&#208;q&#160;Z&#173;           > D0 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AD5AA005B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001AD5AA05F60, 16 bytes long.
 Data: <&#168;q&#160;Z&#173;           > A8 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AD5AA06AF0, 16 bytes long.
 Data: < q&#160;Z&#173;           > 80 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AD5AA060A0, 16 bytes long.
 Data: <Xq&#160;Z&#173;           > 58 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AD5AA06E60, 16 bytes long.
 Data: <0q&#160;Z&#173;           > 30 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AD5AA05370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001AD5AA06C30, 16 bytes long.
 Data: <X &#159;Z&#173;           > 58 0B 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AD5A9FFB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001AD5AA06820, 16 bytes long.
 Data: <0 &#159;Z&#173;           > 30 0B 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD5AA06A50, 16 bytes long.
 Data: <  &#159;Z&#173;           > 08 0B 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AD5AA05FB0, 16 bytes long.
 Data: <&#224; &#159;Z&#173;           > E0 0A 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AD5AA066E0, 16 bytes long.
 Data: <&#184; &#159;Z&#173;           > B8 0A 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AD5AA065F0, 16 bytes long.
 Data: <  &#159;Z&#173;           > 90 0A 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AD5AA06D20, 16 bytes long.
 Data: <h &#159;Z&#173;           > 68 0A 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD5A9FFAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001AD5AA05F10, 16 bytes long.
 Data: <@ &#159;Z&#173;           > 40 0A 9F 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AD5A9F0A40, 320 bytes long.
 Data: < _&#160;Z&#173;   &#208;&#250;&#159;Z&#173;   > 10 5F A0 5A AD 01 00 00 D0 FA 9F 5A AD 01 00 00 
{280} normal block at 0x000001AD5AA06910, 16 bytes long.
 Data: < q&#160;Z&#173;           > 10 71 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AD5AA065A0, 16 bytes long.
 Data: <&#232;p&#160;Z&#173;           > E8 70 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AD5A9FFA70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001AD5AA06410, 16 bytes long.
 Data: <&#192;p&#160;Z&#173;           > C0 70 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD5A9FFDD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001AD5AA064B0, 16 bytes long.
 Data: < p&#160;Z&#173;           > 08 70 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AD5AA06460, 16 bytes long.
 Data: <&#224;o&#160;Z&#173;           > E0 6F A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD5AA063C0, 16 bytes long.
 Data: <&#184;o&#160;Z&#173;           > B8 6F A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AD5AA06B90, 16 bytes long.
 Data: < o&#160;Z&#173;           > 90 6F A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AD5AA06230, 16 bytes long.
 Data: <ho&#160;Z&#173;           > 68 6F A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AD5AA06D70, 16 bytes long.
 Data: <@o&#160;Z&#173;           > 40 6F A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD5AA06140, 16 bytes long.
 Data: <&#208;W&#160;Z&#173;           > D0 57 A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD5AA057D0, 40 bytes long.
 Data: <@a&#160;Z&#173;    a&#137;\&#173;   > 40 61 A0 5A AD 01 00 00 80 61 89 5C AD 01 00 00 
{266} normal block at 0x000001AD5AA06370, 16 bytes long.
 Data: < o&#160;Z&#173;           > 20 6F A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD5AA06780, 16 bytes long.
 Data: <&#248;n&#160;Z&#173;           > F8 6E A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AD5AA00430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001AD5AA06690, 16 bytes long.
 Data: <&#208;n&#160;Z&#173;           > D0 6E A0 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD5AA06ED0, 992 bytes long.
 Data: < f&#160;Z&#173;   0 &#160;Z&#173;   > 90 66 A0 5A AD 01 00 00 30 04 A0 5A AD 01 00 00 
{98} normal block at 0x000001AD5AA00310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001AD5A9FE350, 16 bytes long.
 Data: <&#160;&#232;&#158;Z&#173;           > A0 E8 9E 5A AD 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001AD5A9EE8A0, 40 bytes long.
 Data: <P&#227;&#159;Z&#173;     &#160;Z&#173;   > 50 E3 9F 5A AD 01 00 00 10 03 A0 5A AD 01 00 00 
{75} normal block at 0x000001AD5A9FDF40, 16 bytes long.
 Data: < &#234;&#154;&#221;&#246;           > 80 EA 9A DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001AD5A9FE170, 16 bytes long.
 Data: <@&#233;&#154;&#221;&#246;           > 40 E9 9A DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001AD5A9FD810, 16 bytes long.
 Data: <&#248;W&#151;&#221;&#246;           > F8 57 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AD5A9FD720, 16 bytes long.
 Data: <&#216;W&#151;&#221;&#246;           > D8 57 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AD5A9FDE00, 16 bytes long.
 Data: <P &#151;&#221;&#246;           > 50 04 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AD5A9FE490, 16 bytes long.
 Data: <0 &#151;&#221;&#246;           > 30 04 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AD5A9FE440, 16 bytes long.
 Data: <&#224; &#151;&#221;&#246;           > E0 02 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AD5A9FDFE0, 16 bytes long.
 Data: <  &#151;&#221;&#246;           > 10 04 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AD5A9FDBD0, 16 bytes long.
 Data: <p &#151;&#221;&#246;           > 70 04 97 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AD5A9FDD10, 16 bytes long.
 Data: < &#192;&#149;&#221;&#246;           > 18 C0 95 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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