Task 38582170

Name JNK1_A27_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND7413_0
Workunit 31546526
Created 12 Dec 2025, 22:37:58 UTC
Sent 12 Dec 2025, 22:38:02 UTC
Report deadline 17 Dec 2025, 22:38:02 UTC
Received 14 Dec 2025, 3:58:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 12 hours 7 min 20 sec
CPU time 12 hours 6 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.66 MB
Peak swap size 12.78 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:49:27 (24012): wrapper (7.9.26016): starting
00:49:27 (24012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A38_0.pdb
QB_A27_A38_0.xml
QB_A27_A38_equil.pdb
QB_A27_A38.inpcrd
QB_A27_A38_input.yaml
QB_A27_A38_mdlambda.pdb
QB_A27_A38_min.pdb
QB_A27_A38_npt.pdb
QB_A27_A38_out_merged_nowater.pdb
QB_A27_A38.pdb
QB_A27_A38.prmtop
QB_A27_A38_sys.xml
QB_A27_A38_therm.pdb
run.bat
run.sh
00:49:30 (24012): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:49:30 (24012): 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\34\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\34\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
12:55:52 (24012): C:/Windows/system32/cmd.exe exited; CPU time 43596.437500
12:55:52 (24012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 744516655 bytes.
Dumping objects ->
{3835584} normal block at 0x000001CC8B04BE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x000001CC8B04B550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x000001CC8B04BBE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835551} normal block at 0x000001CC8B04C3C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x000001CC8B04C2E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835509} normal block at 0x000001CC8D0D6030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x000001CC8D0F0F40, 104 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) : {3835495} normal block at 0x000001CC8B01E140, 8 bytes long.
 Data: <  K &#204;   > 00 00 4B 8B CC 01 00 00 
{3834781} normal block at 0x000001CC8D0F1200, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834089} normal block at 0x000001CC8B01DFB0, 8 bytes long.
 Data: <P&#190;  &#204;   > 50 BE 0E 8D CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001CC8B0125A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001CC8B0104C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001CC8B028E10, 16 bytes long.
 Data: <    &#204;           > 88 93 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001CC8B028DC0, 16 bytes long.
 Data: <`   &#204;           > 60 93 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CC8B0202F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001CC8B0280A0, 16 bytes long.
 Data: <8   &#204;           > 38 93 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CC8B028500, 16 bytes long.
 Data: <    &#204;           > 10 93 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CC8B0286E0, 16 bytes long.
 Data: <    &#204;           > E8 92 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CC8B028D70, 16 bytes long.
 Data: <&#192;   &#204;           > C0 92 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CC8B025920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001CC8B028D20, 16 bytes long.
 Data: < .  &#204;           > F8 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CC8B01FE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001CC8B028960, 16 bytes long.
 Data: <&#208;.  &#204;           > D0 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CC8B028FF0, 16 bytes long.
 Data: <&#168;.  &#204;           > A8 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CC8B028FA0, 16 bytes long.
 Data: < .  &#204;           > 80 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC8B028CD0, 16 bytes long.
 Data: <X.  &#204;           > 58 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC8B028BE0, 16 bytes long.
 Data: <0.  &#204;           > 30 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CC8B028910, 16 bytes long.
 Data: < .  &#204;           > 08 2E 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CC8B01FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001CC8B028B90, 16 bytes long.
 Data: < -  &#204;           > E0 2D 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CC8B022DE0, 320 bytes long.
 Data: <    &#204;   p   &#204;   > 90 8B 02 8B CC 01 00 00 70 FB 01 8B CC 01 00 00 
{284} normal block at 0x000001CC8B028140, 16 bytes long.
 Data: <    &#204;           > A0 92 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CC8B028AA0, 16 bytes long.
 Data: <x   &#204;           > 78 92 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC8B020890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001CC8B028A50, 16 bytes long.
 Data: <P   &#204;           > 50 92 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC8B01FE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001CC8B028A00, 16 bytes long.
 Data: <    &#204;           > 98 91 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC8B028460, 16 bytes long.
 Data: <p   &#204;           > 70 91 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CC8B028F00, 16 bytes long.
 Data: <H   &#204;           > 48 91 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CC8B0288C0, 16 bytes long.
 Data: <    &#204;           > 20 91 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CC8B028C80, 16 bytes long.
 Data: <    &#204;           > F8 90 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CC8B028C30, 16 bytes long.
 Data: <&#208;   &#204;           > D0 90 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CC8B028690, 16 bytes long.
 Data: <P[  &#204;           > 50 5B 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CC8B025B50, 40 bytes long.
 Data: <    &#204;   0`  &#204;   > 90 86 02 8B CC 01 00 00 30 60 0D 8D CC 01 00 00 
{270} normal block at 0x000001CC8B028EB0, 16 bytes long.
 Data: <&#176;   &#204;           > B0 90 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CC8B0289B0, 16 bytes long.
 Data: <    &#204;           > 88 90 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CC8B01F9F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001CC8B028B40, 16 bytes long.
 Data: <`   &#204;           > 60 90 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC8B029060, 992 bytes long.
 Data: <@   &#204;       &#204;   > 40 8B 02 8B CC 01 00 00 F0 F9 01 8B CC 01 00 00 
{102} normal block at 0x000001CC8B0207D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001CC8B01DF60, 16 bytes long.
 Data: < Z  &#204;           > E0 5A 02 8B CC 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001CC8B025AE0, 40 bytes long.
 Data: <`&#223;  &#204;   &#208;   &#204;   > 60 DF 01 8B CC 01 00 00 D0 07 02 8B CC 01 00 00 
{77} normal block at 0x000001CC8B01D970, 16 bytes long.
 Data: <  (&#211;            > 80 EA 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001CC8B01E190, 16 bytes long.
 Data: <@ (&#211;            > 40 E9 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CC8B01E4B0, 16 bytes long.
 Data: < W%&#211;            > F8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CC8B01E5F0, 16 bytes long.
 Data: <&#216;W%&#211;            > D8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CC8B01D920, 16 bytes long.
 Data: <P %&#211;            > 50 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CC8B01DC90, 16 bytes long.
 Data: <0 %&#211;            > 30 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CC8B01E320, 16 bytes long.
 Data: <  %&#211;            > E0 02 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CC8B01E2D0, 16 bytes long.
 Data: <  %&#211;            > 10 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CC8B01D8D0, 16 bytes long.
 Data: <p %&#211;            > 70 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CC8B01E280, 16 bytes long.
 Data: < &#192;#&#211;            > 18 C0 23 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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