Task 38610902

Name JNK1_A14_A21_r0_2-QUICO_ATM_OpenFF_JNK1-1-6-RND7624_2
Workunit 31561817
Created 15 Apr 2026, 14:03:45 UTC
Sent 15 Apr 2026, 14:03:47 UTC
Report deadline 20 Apr 2026, 14:03:47 UTC
Received 17 Apr 2026, 14:43:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625304
Run time 5 hours 34 min 8 sec
CPU time 5 hours 34 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,080.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.25 MB
Peak swap size 6.93 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:07:00 (25296): wrapper (7.9.26016): starting
16:07:00 (25296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
16:07:03 (25296): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:03 (25296): 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 'E:\Programme\Boinc\Data\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 'E:\Programme\Boinc\Data\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) : {3835114} normal block at 0x0000020104446C00, 8 bytes long.
 Data: <  >     > 00 00 3E 04 01 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000020105F3E500, 1080 bytes long.
 Data: <                > B8 03 00 00 CD CD CD CD BC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020104451190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:42:07 (2620): wrapper (7.9.26016): starting
15:42:07 (2620): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000014DD9EB2E00, 8 bytes long.
 Data: <    M   > 00 00 E8 D9 4D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000014DD9EB38C0, 1080 bytes long.
 Data: <        H       > D4 0A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
18:15:10 (2452): wrapper (7.9.26016): starting
18:15:10 (2452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
13:29:36 (20576): wrapper (7.9.26016): starting
13:29:36 (20576): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x00000253E82F2F40, 8 bytes long.
 Data: <    S   > 00 00 BE E9 53 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000253E82F38C0, 1080 bytes long.
 Data: < P      H       > F4 50 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
14:41:20 (4396): wrapper (7.9.26016): starting
14:41:20 (4396): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000001FDB38A2410, 8 bytes long.
 Data: <        > 00 00 87 B3 FD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001FDB38A3790, 1080 bytes long.
 Data: < %      L       > CC 25 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
15:16:23 (8564): wrapper (7.9.26016): starting
15:16:23 (8564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000002416AE62D80, 8 bytes long.
 Data: <  ~lA   > 00 00 7E 6C 41 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002416AE637A0, 1080 bytes long.
 Data: <$`      P       > 24 60 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
15:44:01 (11792): wrapper (7.9.26016): starting
15:44:01 (11792): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:43:36 (11792): C:/Windows/system32/cmd.exe exited; CPU time 3652.890625
16:43:36 (11792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
272 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: 56967209 bytes.
Dumping objects ->
{1550} normal block at 0x0000017CE84AADE0, 64 bytes long.
 Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{1539} normal block at 0x0000017CE84BB420, 48 bytes long.
 Data: <HOME=E:\Programm> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{1528} normal block at 0x0000017CE84BB2D0, 48 bytes long.
 Data: <TMP=E:\Programme> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{1517} normal block at 0x0000017CE84BB6C0, 48 bytes long.
 Data: <TEMP=E:\Programm> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
{1506} normal block at 0x0000017CE84BB1F0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{1475} normal block at 0x0000017CE84A6260, 64 bytes long.
 Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000017CE84C21D0, 8 bytes long.
 Data: <  F |   > 00 00 46 E8 7C 01 00 00 
{303} normal block at 0x0000017CE84C2CC0, 8 bytes long.
 Data: < 8L |   > C0 38 4C E8 7C 01 00 00 
{294} normal block at 0x0000017CE84BC4D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000017CE84C2F90, 16 bytes long.
 Data: < 7L |           > C8 37 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017CE84C2130, 16 bytes long.
 Data: < 7L |           > A0 37 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017CE84BD2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000017CE84C2450, 16 bytes long.
 Data: <x7L |           > 78 37 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017CE84C2400, 16 bytes long.
 Data: <P7L |           > 50 37 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017CE84C2310, 16 bytes long.
 Data: <(7L |           > 28 37 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017CE84C2C70, 16 bytes long.
 Data: < 7L |           > 00 37 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017CE84BB3B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000017CE84C26D0, 16 bytes long.
 Data: <h K |           > 68 C4 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017CE84BC670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000017CE84C2180, 16 bytes long.
 Data: <@ K |           > 40 C4 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017CE84C2C20, 16 bytes long.
 Data: <  K |           > 18 C4 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017CE84C2BD0, 16 bytes long.
 Data: <  K |           > F0 C3 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017CE84C2270, 16 bytes long.
 Data: <  K |           > C8 C3 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017CE84C2A90, 16 bytes long.
 Data: <  K |           > A0 C3 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017CE84C2EF0, 16 bytes long.
 Data: <x K |           > 78 C3 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017CE84BD270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000017CE84C22C0, 16 bytes long.
 Data: <P K |           > 50 C3 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017CE84BC350, 320 bytes long.
 Data: < "L |   p K |   > C0 22 4C E8 7C 01 00 00 70 D2 4B E8 7C 01 00 00 
{273} normal block at 0x0000017CE84C2A40, 16 bytes long.
 Data: < 6L |           > E0 36 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017CE84C2EA0, 16 bytes long.
 Data: < 6L |           > B8 36 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017CE84BC610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000017CE84C20E0, 16 bytes long.
 Data: < 6L |           > 90 36 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017CE84BC970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000017CE84C29F0, 16 bytes long.
 Data: < 5L |           > D8 35 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017CE84C2E50, 16 bytes long.
 Data: < 5L |           > B0 35 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017CE84C28B0, 16 bytes long.
 Data: < 5L |           > 88 35 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017CE84C2770, 16 bytes long.
 Data: <`5L |           > 60 35 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017CE84C2220, 16 bytes long.
 Data: <85L |           > 38 35 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017CE84C2630, 16 bytes long.
 Data: < 5L |           > 10 35 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017CE84C24F0, 16 bytes long.
 Data: <  K |           > 80 B1 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017CE84BB180, 40 bytes long.
 Data: < $L |   `bJ |   > F0 24 4C E8 7C 01 00 00 60 62 4A E8 7C 01 00 00 
{259} normal block at 0x0000017CE84C2FE0, 16 bytes long.
 Data: < 4L |           > F0 34 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017CE84C2680, 16 bytes long.
 Data: < 4L |           > C8 34 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017CE84BC9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000017CE84C23B0, 16 bytes long.
 Data: < 4L |           > A0 34 4C E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017CE84C34A0, 992 bytes long.
 Data: < #L |     K |   > B0 23 4C E8 7C 01 00 00 D0 C9 4B E8 7C 01 00 00 
{91} normal block at 0x0000017CE84BD090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000017CE84B68E0, 16 bytes long.
 Data: <` K |           > 60 B2 4B E8 7C 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017CE84BB260, 40 bytes long.
 Data: < hK |     K |   > E0 68 4B E8 7C 01 00 00 90 D0 4B E8 7C 01 00 00 
{68} normal block at 0x0000017CE84B6E80, 16 bytes long.
 Data: <                > 80 EA D7 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017CE84B63E0, 16 bytes long.
 Data: <@               > 40 E9 D7 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017CE84B6340, 16 bytes long.
 Data: < W              > F8 57 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017CE84B6DE0, 16 bytes long.
 Data: < W              > D8 57 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017CE84B69D0, 16 bytes long.
 Data: <P               > 50 04 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017CE84B6390, 16 bytes long.
 Data: <0               > 30 04 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017CE84B71F0, 16 bytes long.
 Data: <                > E0 02 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017CE84B6430, 16 bytes long.
 Data: <                > 10 04 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017CE84B6570, 16 bytes long.
 Data: <p               > 70 04 D4 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017CE84B6B60, 16 bytes long.
 Data: <                > 18 C0 D2 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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