Task 38580587

Name JNK1_A20_A16_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND1323_0
Workunit 31545320
Created 11 Dec 2025, 16:08:29 UTC
Sent 11 Dec 2025, 16:08:35 UTC
Report deadline 16 Dec 2025, 16:08:35 UTC
Received 14 Dec 2025, 1:54:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643181
Run time 4 hours 13 min 7 sec
CPU time 4 hours 13 min 7 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 614.05 MB
Peak swap size 10.04 GB
Peak disk usage 3.53 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:38:17 (12296): wrapper (7.9.26016): starting
22:38:17 (12296): 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
22:38:19 (12296): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:38:19 (12296): 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
02:47:17 (12296): C:/Windows/system32/cmd.exe exited; CPU time 15187.187500
02:47:17 (12296): 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: 245470287 bytes.
Dumping objects ->
{3835652} normal block at 0x00000212F16177C0, 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 0x00000212F1617750, 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 0x00000212F16179F0, 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 0x00000212F1617D70, 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 0x00000212F1617C90, 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 0x00000212F33A6BD0, 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 0x00000212F33BAAB0, 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 0x00000212F160C090, 8 bytes long.
 Data: <  &#196;&#241;    > 00 00 C4 F1 12 02 00 00 
{3834737} normal block at 0x00000212F33BADB0, 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 0x00000212F160B9B0, 8 bytes long.
 Data: <&#240;&#234;n&#241;    > F0 EA 6E F1 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000212F16003A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000212F1601C80, 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 0x00000212F1616FE0, 16 bytes long.
 Data: <&#200; a&#241;            > C8 81 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000212F1616F90, 16 bytes long.
 Data: <&#160; a&#241;            > A0 81 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000212F1611550, 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 0x00000212F1616A90, 16 bytes long.
 Data: <x a&#241;            > 78 81 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000212F1616F40, 16 bytes long.
 Data: <P a&#241;            > 50 81 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000212F16173A0, 16 bytes long.
 Data: <( a&#241;            > 28 81 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000212F1616E00, 16 bytes long.
 Data: <  a&#241;            > 00 81 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000212F1617BB0, 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 0x00000212F16166D0, 16 bytes long.
 Data: <( `&#241;            > 28 1A 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000212F16117F0, 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 0x00000212F1616A40, 16 bytes long.
 Data: <  `&#241;            > 00 1A 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000212F1616D10, 16 bytes long.
 Data: <&#216; `&#241;            > D8 19 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000212F1617440, 16 bytes long.
 Data: <&#176; `&#241;            > B0 19 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000212F1617580, 16 bytes long.
 Data: <  `&#241;            > 88 19 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000212F1617260, 16 bytes long.
 Data: <` `&#241;            > 60 19 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000212F16169F0, 16 bytes long.
 Data: <8 `&#241;            > 38 19 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000212F1611070, 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 0x00000212F1616DB0, 16 bytes long.
 Data: <  `&#241;            > 10 19 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000212F1601910, 320 bytes long.
 Data: <&#176;ma&#241;    p a&#241;    > B0 6D 61 F1 12 02 00 00 70 10 61 F1 12 02 00 00 
{275} normal block at 0x00000212F1617350, 16 bytes long.
 Data: <&#224; a&#241;            > E0 80 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000212F1616950, 16 bytes long.
 Data: <&#184; a&#241;            > B8 80 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000212F1611190, 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 0x00000212F1617530, 16 bytes long.
 Data: <  a&#241;            > 90 80 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000212F1611370, 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 0x00000212F1616CC0, 16 bytes long.
 Data: <&#216; a&#241;            > D8 7F 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000212F1616C70, 16 bytes long.
 Data: <&#176; a&#241;            > B0 7F 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000212F1616E50, 16 bytes long.
 Data: <  a&#241;            > 88 7F 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000212F1616EA0, 16 bytes long.
 Data: <` a&#241;            > 60 7F 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000212F1617300, 16 bytes long.
 Data: <8 a&#241;            > 38 7F 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000212F1616900, 16 bytes long.
 Data: <  a&#241;            > 10 7F 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212F1616810, 16 bytes long.
 Data: <`za&#241;            > 60 7A 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000212F1617A60, 40 bytes long.
 Data: < ha&#241;    &#208;k:&#243;    > 10 68 61 F1 12 02 00 00 D0 6B 3A F3 12 02 00 00 
{261} normal block at 0x00000212F16169A0, 16 bytes long.
 Data: <&#240;~a&#241;            > F0 7E 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000212F16168B0, 16 bytes long.
 Data: <&#200;~a&#241;            > C8 7E 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000212F16119D0, 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 0x00000212F1617210, 16 bytes long.
 Data: <&#160;~a&#241;            > A0 7E 61 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000212F1617EA0, 992 bytes long.
 Data: < ra&#241;    &#208; a&#241;    > 10 72 61 F1 12 02 00 00 D0 19 61 F1 12 02 00 00 
{93} normal block at 0x00000212F1611010, 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 0x00000212F160C900, 16 bytes long.
 Data: <` `&#241;            > 60 08 60 F1 12 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000212F1600860, 40 bytes long.
 Data: < &#201;`&#241;      a&#241;    > 00 C9 60 F1 12 02 00 00 10 10 61 F1 12 02 00 00 
{70} normal block at 0x00000212F160BB90, 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 0x00000212F160C770, 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 0x00000212F160BFA0, 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 0x00000212F160BDC0, 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 0x00000212F160BB40, 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 0x00000212F160BF00, 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 0x00000212F160BCD0, 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 0x00000212F160C2C0, 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 0x00000212F160C4A0, 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 0x00000212F160C270, 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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