Task 38583610

Name JNK1_A27_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND3058_0
Workunit 31547699
Created 14 Dec 2025, 10:08:36 UTC
Sent 14 Dec 2025, 10:08:41 UTC
Report deadline 19 Dec 2025, 10:08:41 UTC
Received 14 Dec 2025, 15:16:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643181
Run time 4 hours 10 min 54 sec
CPU time 4 hours 10 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 34,104.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.51 MB
Peak swap size 9.98 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:03:32 (9684): wrapper (7.9.26016): starting
12:03:32 (9684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
12:03:34 (9684): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:03:34 (9684): 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_9122\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_9122\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
16:11:08 (9684): C:/Windows/system32/cmd.exe exited; CPU time 15054.812500
16:11:08 (9684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 246818745 bytes.
Dumping objects ->
{3835652} normal block at 0x0000021E29877580, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x0000021E29877200, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835630} normal block at 0x0000021E298770B0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835619} normal block at 0x0000021E29877510, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835608} normal block at 0x0000021E29877430, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835577} normal block at 0x0000021E2B61AE90, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835566} normal block at 0x0000021E2B62A5F0, 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) : {3835563} normal block at 0x0000021E2986B3E0, 8 bytes long.
 Data: <  &#210;)    > 00 00 D2 29 1E 02 00 00 
{3834737} normal block at 0x0000021E2B62ACF0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021E2986B390, 8 bytes long.
 Data: <&#208;&#242;b+    > D0 F2 62 2B 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021E29861CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021E29862B10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021E29876A30, 16 bytes long.
 Data: <&#216;y&#135;)            > D8 79 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021E298763A0, 16 bytes long.
 Data: <&#176;y&#135;)            > B0 79 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021E29870540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021E29876800, 16 bytes long.
 Data: < y&#135;)            > 88 79 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021E29875C70, 16 bytes long.
 Data: <`y&#135;)            > 60 79 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021E29876490, 16 bytes long.
 Data: <8y&#135;)            > 38 79 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021E29876350, 16 bytes long.
 Data: < y&#135;)            > 10 79 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021E29877120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021E29876710, 16 bytes long.
 Data: <&#248;&#245;&#133;)            > F8 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021E298704E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021E29876760, 16 bytes long.
 Data: <&#208;&#245;&#133;)            > D0 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E29875C20, 16 bytes long.
 Data: <&#168;&#245;&#133;)            > A8 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021E298769E0, 16 bytes long.
 Data: < &#245;&#133;)            > 80 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E298766C0, 16 bytes long.
 Data: <X&#245;&#133;)            > 58 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021E298765D0, 16 bytes long.
 Data: <0&#245;&#133;)            > 30 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E29876300, 16 bytes long.
 Data: < &#245;&#133;)            > 08 F5 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021E298700C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021E29876670, 16 bytes long.
 Data: <&#224;&#244;&#133;)            > E0 F4 85 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E2985F4E0, 320 bytes long.
 Data: <pf&#135;)    &#192; &#135;)    > 70 66 87 29 1E 02 00 00 C0 00 87 29 1E 02 00 00 
{275} normal block at 0x0000021E29876940, 16 bytes long.
 Data: <&#240;x&#135;)            > F0 78 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021E29875EA0, 16 bytes long.
 Data: <&#200;x&#135;)            > C8 78 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E29870DE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021E29876120, 16 bytes long.
 Data: <&#160;x&#135;)            > A0 78 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E29870240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021E298760D0, 16 bytes long.
 Data: <&#232;w&#135;)            > E8 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021E29875AE0, 16 bytes long.
 Data: <&#192;w&#135;)            > C0 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021E298768F0, 16 bytes long.
 Data: < w&#135;)            > 98 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021E29876030, 16 bytes long.
 Data: <pw&#135;)            > 70 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021E29876530, 16 bytes long.
 Data: <Hw&#135;)            > 48 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021E29876620, 16 bytes long.
 Data: < w&#135;)            > 20 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021E298762B0, 16 bytes long.
 Data: <pr&#135;)            > 70 72 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E29877270, 40 bytes long.
 Data: <&#176;b&#135;)     &#174;a+    > B0 62 87 29 1E 02 00 00 90 AE 61 2B 1E 02 00 00 
{261} normal block at 0x0000021E29875F40, 16 bytes long.
 Data: < w&#135;)            > 00 77 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021E298764E0, 16 bytes long.
 Data: <&#216;v&#135;)            > D8 76 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021E29870480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021E29875B80, 16 bytes long.
 Data: <&#176;v&#135;)            > B0 76 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021E298776B0, 992 bytes long.
 Data: < [&#135;)      &#135;)    > 80 5B 87 29 1E 02 00 00 80 04 87 29 1E 02 00 00 
{93} normal block at 0x0000021E29870BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021E2986B930, 16 bytes long.
 Data: <&#160;#&#135;)            > A0 23 87 29 1E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021E298723A0, 40 bytes long.
 Data: <0&#185;&#134;)    &#160; &#135;)    > 30 B9 86 29 1E 02 00 00 A0 0B 87 29 1E 02 00 00 
{70} normal block at 0x0000021E2986B5C0, 16 bytes long.
 Data: < &#234; &#202;&#247;           > 80 EA 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021E2986B160, 16 bytes long.
 Data: <@&#233; &#202;&#247;           > 40 E9 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021E2986B750, 16 bytes long.
 Data: <&#248;W~&#202;&#247;           > F8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021E2986B2A0, 16 bytes long.
 Data: <&#216;W~&#202;&#247;           > D8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021E2986BFC0, 16 bytes long.
 Data: <P ~&#202;&#247;           > 50 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021E2986BA70, 16 bytes long.
 Data: <0 ~&#202;&#247;           > 30 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021E2986B570, 16 bytes long.
 Data: <&#224; ~&#202;&#247;           > E0 02 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021E2986B840, 16 bytes long.
 Data: <  ~&#202;&#247;           > 10 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021E2986B200, 16 bytes long.
 Data: <p ~&#202;&#247;           > 70 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021E2986B110, 16 bytes long.
 Data: < &#192;|&#202;&#247;           > 18 C0 7C CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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