Task 38580821

Name JNK1_A20_A33_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND4287_0
Workunit 31545438
Created 11 Dec 2025, 23:33:44 UTC
Sent 11 Dec 2025, 23:33:48 UTC
Report deadline 16 Dec 2025, 23:33:48 UTC
Received 12 Dec 2025, 2:51:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 3 hours 17 min 17 sec
CPU time 3 hours 18 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.68 MB
Peak swap size 10.02 GB
Peak disk usage 3.54 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:35:52 (6180): wrapper (7.9.26016): starting
00:35:52 (6180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33_equil.pdb
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33_mdlambda.pdb
QB_A20_A33_min.pdb
QB_A20_A33_npt.pdb
QB_A20_A33_out_merged_nowater.pdb
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
QB_A20_A33_therm.pdb
run.bat
run.sh
00:35:54 (6180): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:35:54 (6180): 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_9002\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_9002\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
03:46:51 (6180): C:/Windows/system32/cmd.exe exited; CPU time 11911.687500
03:46:51 (6180): 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: 598413787 bytes.
Dumping objects ->
{3835649} normal block at 0x0000022D0EA2DE60, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x0000022D0EA2E090, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000022D0CDC5180, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x0000022D0CDC5340, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x0000022D0CDC5110, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x0000022D0EA758B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x0000022D0EA88510, 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) : {3835560} normal block at 0x0000022D0CDBDBE0, 8 bytes long.
 Data: <  &#213; -   > 00 00 D5 0C 2D 02 00 00 
{3834733} normal block at 0x0000022D0EA8A010, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022D0CDBDE60, 8 bytes long.
 Data: < &#216;&#218; -   > 20 D8 DA 0C 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022D0CDB0C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D0CDB1A30, 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 0x0000022D0CDC5AE0, 16 bytes long.
 Data: < l&#220; -           > 88 6C DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D0CDC5E00, 16 bytes long.
 Data: <`l&#220; -           > 60 6C DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D0CDC17D0, 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 0x0000022D0CDC6350, 16 bytes long.
 Data: <8l&#220; -           > 38 6C DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D0CDC6530, 16 bytes long.
 Data: < l&#220; -           > 10 6C DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D0CDC6300, 16 bytes long.
 Data: <&#232;k&#220; -           > E8 6B DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D0CDC59F0, 16 bytes long.
 Data: <&#192;k&#220; -           > C0 6B DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D0CDC5420, 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 0x0000022D0CDC5EF0, 16 bytes long.
 Data: <X &#219; -           > 58 08 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D0CDC1830, 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 0x0000022D0CDC5DB0, 16 bytes long.
 Data: <0 &#219; -           > 30 08 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D0CDC63A0, 16 bytes long.
 Data: <  &#219; -           > 08 08 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D0CDC5C20, 16 bytes long.
 Data: <&#224; &#219; -           > E0 07 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D0CDC60D0, 16 bytes long.
 Data: <&#184; &#219; -           > B8 07 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D0CDC5C70, 16 bytes long.
 Data: <  &#219; -           > 90 07 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D0CDC5A40, 16 bytes long.
 Data: <h &#219; -           > 68 07 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D0CDC1710, 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 0x0000022D0CDC6800, 16 bytes long.
 Data: <@ &#219; -           > 40 07 DB 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D0CDB0740, 320 bytes long.
 Data: < h&#220; -     &#220; -   > 00 68 DC 0C 2D 02 00 00 10 17 DC 0C 2D 02 00 00 
{273} normal block at 0x0000022D0CDC67B0, 16 bytes long.
 Data: <&#160;k&#220; -           > A0 6B DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D0CDC5D10, 16 bytes long.
 Data: <xk&#220; -           > 78 6B DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D0CDC1C50, 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 0x0000022D0CDC5D60, 16 bytes long.
 Data: <Pk&#220; -           > 50 6B DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D0CDC1410, 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 0x0000022D0CDC68A0, 16 bytes long.
 Data: < j&#220; -           > 98 6A DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D0CDC6620, 16 bytes long.
 Data: <pj&#220; -           > 70 6A DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D0CDC6760, 16 bytes long.
 Data: <Hj&#220; -           > 48 6A DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D0CDC65D0, 16 bytes long.
 Data: < j&#220; -           > 20 6A DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D0CDC6080, 16 bytes long.
 Data: <&#248;i&#220; -           > F8 69 DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D0CDC5CC0, 16 bytes long.
 Data: <&#208;i&#220; -           > D0 69 DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D0CDC6030, 16 bytes long.
 Data: < T&#220; -           > 90 54 DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D0CDC5490, 40 bytes long.
 Data: <0`&#220; -   &#176;X&#167; -   > 30 60 DC 0C 2D 02 00 00 B0 58 A7 0E 2D 02 00 00 
{259} normal block at 0x0000022D0CDC6210, 16 bytes long.
 Data: <&#176;i&#220; -           > B0 69 DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D0CDC6120, 16 bytes long.
 Data: < i&#220; -           > 88 69 DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D0CDC12F0, 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 0x0000022D0CDC66C0, 16 bytes long.
 Data: <`i&#220; -           > 60 69 DC 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D0CDC6960, 992 bytes long.
 Data: <&#192;f&#220; -   &#240; &#220; -   > C0 66 DC 0C 2D 02 00 00 F0 12 DC 0C 2D 02 00 00 
{91} normal block at 0x0000022D0CDC1590, 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 0x0000022D0CDBD6E0, 16 bytes long.
 Data: <&#160;&#199;&#218; -           > A0 C7 DA 0C 2D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022D0CDAC7A0, 40 bytes long.
 Data: <&#224;&#214;&#219; -     &#220; -   > E0 D6 DB 0C 2D 02 00 00 90 15 DC 0C 2D 02 00 00 
{68} normal block at 0x0000022D0CDBDA50, 16 bytes long.
 Data: < &#234;&#146;&#207;&#247;           > 80 EA 92 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D0CDBDAF0, 16 bytes long.
 Data: <@&#233;&#146;&#207;&#247;           > 40 E9 92 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D0CDBDD20, 16 bytes long.
 Data: <&#248;W &#207;&#247;           > F8 57 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D0CDBD730, 16 bytes long.
 Data: <&#216;W &#207;&#247;           > D8 57 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D0CDBD960, 16 bytes long.
 Data: <P  &#207;&#247;           > 50 04 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D0CDBD910, 16 bytes long.
 Data: <0  &#207;&#247;           > 30 04 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D0CDBDAA0, 16 bytes long.
 Data: <&#224;  &#207;&#247;           > E0 02 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D0CDBDDC0, 16 bytes long.
 Data: <   &#207;&#247;           > 10 04 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D0CDBD8C0, 16 bytes long.
 Data: <p  &#207;&#247;           > 70 04 8F CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D0CDBD370, 16 bytes long.
 Data: < &#192; &#207;&#247;           > 18 C0 8D CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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