Task 38583389

Name JNK1_A31_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND9115_0
Workunit 31547527
Created 14 Dec 2025, 3:32:44 UTC
Sent 14 Dec 2025, 3:32:51 UTC
Report deadline 19 Dec 2025, 3:32:51 UTC
Received 14 Dec 2025, 10:18:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 589317
Run time 6 hours 43 min 36 sec
CPU time 6 hours 10 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,124.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.20 MB
Peak swap size 6.78 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
04:35:31 (22124): wrapper (7.9.26016): starting
04:35:31 (22124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
04:35:36 (22124): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:35:36 (22124): 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\16\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\16\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
11:16:57 (22124): C:/Windows/system32/cmd.exe exited; CPU time 22225.328125
11:16:57 (22124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 338272593 bytes.
Dumping objects ->
{3835541} normal block at 0x0000026EEC9A8FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000026EEC9A9880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x0000026EEC9A9810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835508} normal block at 0x0000026EEC9A9C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x0000026EEC9A8D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835466} normal block at 0x0000026EEEE29CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x0000026EEC9DD6A0, 141 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) : {3835452} normal block at 0x0000026EEC97E2B0, 8 bytes long.
 Data: <  &#170;&#236;n   > 00 00 AA EC 6E 02 00 00 
{3834696} normal block at 0x0000026EEC9DD500, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000026EEC97DF40, 8 bytes long.
 Data: <p&#231;&#201;&#238;n   > 70 E7 C9 EE 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000026EEC970B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026EEC978480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000026EEC985F70, 16 bytes long.
 Data: <&#200;k &#236;n           > C8 6B 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026EEC985DE0, 16 bytes long.
 Data: <&#160;k &#236;n           > A0 6B 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026EEC97FCB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000026EEC985B60, 16 bytes long.
 Data: <xk &#236;n           > 78 6B 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026EEC986150, 16 bytes long.
 Data: <Pk &#236;n           > 50 6B 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026EEC9859D0, 16 bytes long.
 Data: <(k &#236;n           > 28 6B 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026EEC985930, 16 bytes long.
 Data: < k &#236;n           > 00 6B 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026EEC982470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000026EEC986330, 16 bytes long.
 Data: <X &#151;&#236;n           > 58 1A 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026EEC97FB90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000026EEC9862E0, 16 bytes long.
 Data: <0 &#151;&#236;n           > 30 1A 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026EEC986790, 16 bytes long.
 Data: <  &#151;&#236;n           > 08 1A 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026EEC985F20, 16 bytes long.
 Data: <&#224; &#151;&#236;n           > E0 19 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026EEC985AC0, 16 bytes long.
 Data: <&#184; &#151;&#236;n           > B8 19 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026EEC985E80, 16 bytes long.
 Data: <  &#151;&#236;n           > 90 19 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026EEC986560, 16 bytes long.
 Data: <h &#151;&#236;n           > 68 19 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026EEC980670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000026EEC986420, 16 bytes long.
 Data: <@ &#151;&#236;n           > 40 19 97 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026EEC971940, 320 bytes long.
 Data: < d &#236;n   p  &#236;n   > 20 64 98 EC 6E 02 00 00 70 06 98 EC 6E 02 00 00 
{280} normal block at 0x0000026EEC986290, 16 bytes long.
 Data: <&#224;j &#236;n           > E0 6A 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026EEC986830, 16 bytes long.
 Data: <&#184;j &#236;n           > B8 6A 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026EEC97FB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000026EEC985980, 16 bytes long.
 Data: < j &#236;n           > 90 6A 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026EEC9808B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000026EEC9864C0, 16 bytes long.
 Data: <&#216;i &#236;n           > D8 69 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026EEC9866F0, 16 bytes long.
 Data: <&#176;i &#236;n           > B0 69 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026EEC986470, 16 bytes long.
 Data: < i &#236;n           > 88 69 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026EEC985A70, 16 bytes long.
 Data: <`i &#236;n           > 60 69 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026EEC985A20, 16 bytes long.
 Data: <8i &#236;n           > 38 69 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026EEC986650, 16 bytes long.
 Data: < i &#236;n           > 10 69 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026EEC9861A0, 16 bytes long.
 Data: <   &#236;n           > 10 20 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EEC982010, 40 bytes long.
 Data: <&#160;a &#236;n   &#160;&#156;&#226;&#238;n   > A0 61 98 EC 6E 02 00 00 A0 9C E2 EE 6E 02 00 00 
{266} normal block at 0x0000026EEC986740, 16 bytes long.
 Data: <&#240;h &#236;n           > F0 68 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026EEC985E30, 16 bytes long.
 Data: <&#200;h &#236;n           > C8 68 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026EEC980310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000026EEC9858E0, 16 bytes long.
 Data: <&#160;h &#236;n           > A0 68 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026EEC9868A0, 992 bytes long.
 Data: <&#224;X &#236;n      &#236;n   > E0 58 98 EC 6E 02 00 00 10 03 98 EC 6E 02 00 00 
{98} normal block at 0x0000026EEC980730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000026EEC97D8B0, 16 bytes long.
 Data: < # &#236;n           > 90 23 98 EC 6E 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000026EEC982390, 40 bytes long.
 Data: <&#176;&#216;&#151;&#236;n   0  &#236;n   > B0 D8 97 EC 6E 02 00 00 30 07 98 EC 6E 02 00 00 
{75} normal block at 0x0000026EEC97E1C0, 16 bytes long.
 Data: < &#234;	3&#246;           > 80 EA 09 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026EEC97E620, 16 bytes long.
 Data: <@&#233;	3&#246;           > 40 E9 09 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026EEC97E300, 16 bytes long.
 Data: <&#248;W 3&#246;           > F8 57 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026EEC97D950, 16 bytes long.
 Data: <&#216;W 3&#246;           > D8 57 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026EEC97DEA0, 16 bytes long.
 Data: <P  3&#246;           > 50 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026EEC97D9F0, 16 bytes long.
 Data: <0  3&#246;           > 30 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026EEC97E030, 16 bytes long.
 Data: <&#224;  3&#246;           > E0 02 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026EEC97E080, 16 bytes long.
 Data: <   3&#246;           > 10 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026EEC97D7C0, 16 bytes long.
 Data: <p  3&#246;           > 70 04 06 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026EEC97E260, 16 bytes long.
 Data: < &#192; 3&#246;           > 18 C0 04 33 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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