Task 38582227

Name JNK1_A38_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND1142_0
Workunit 31546570
Created 12 Dec 2025, 23:44:29 UTC
Sent 12 Dec 2025, 23:44:34 UTC
Report deadline 17 Dec 2025, 23:44:34 UTC
Received 13 Dec 2025, 3:25:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 3 hours 16 min 7 sec
CPU time 3 hours 16 min 7 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 662.60 MB
Peak swap size 10.03 GB
Peak disk usage 3.55 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:12:38 (20024): wrapper (7.9.26016): starting
01:12:38 (20024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
01:12:41 (20024): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:12:41 (20024): 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
04:21:37 (20024): C:/Windows/system32/cmd.exe exited; CPU time 11767.515625
04:21:37 (20024): 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: 188971143 bytes.
Dumping objects ->
{3835649} normal block at 0x0000022E1E90A590, 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 0x0000022E1E90A8A0, 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 0x0000022E1CB54E00, 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 0x0000022E1CB55490, 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 0x0000022E1CB55030, 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 0x0000022E1E8F6DD0, 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 0x0000022E1E908CB0, 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 0x0000022E1CB4D5F0, 8 bytes long.
 Data: <  &#173; .   > 00 00 AD 1C 2E 02 00 00 
{3834733} normal block at 0x0000022E1E9098B0, 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 0x0000022E1CB4D320, 8 bytes long.
 Data: <pC  .   > 70 43 98 1E 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022E1CB40FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022E1CB41AC0, 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 0x0000022E1CB56530, 16 bytes long.
 Data: < l&#181; .           > 88 6C B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E1CB55BD0, 16 bytes long.
 Data: <`l&#181; .           > 60 6C B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022E1CB51830, 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 0x0000022E1CB55B80, 16 bytes long.
 Data: <8l&#181; .           > 38 6C B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022E1CB567B0, 16 bytes long.
 Data: < l&#181; .           > 10 6C B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022E1CB563A0, 16 bytes long.
 Data: <&#232;k&#181; .           > E8 6B B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022E1CB56120, 16 bytes long.
 Data: <&#192;k&#181; .           > C0 6B B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022E1CB54D90, 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 0x0000022E1CB560D0, 16 bytes long.
 Data: <x&#243;&#179; .           > 78 F3 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022E1CB515F0, 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 0x0000022E1CB562B0, 16 bytes long.
 Data: <P&#243;&#179; .           > 50 F3 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022E1CB55A90, 16 bytes long.
 Data: <(&#243;&#179; .           > 28 F3 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022E1CB55E00, 16 bytes long.
 Data: < &#243;&#179; .           > 00 F3 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022E1CB56030, 16 bytes long.
 Data: <&#216;&#242;&#179; .           > D8 F2 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E1CB56760, 16 bytes long.
 Data: <&#176;&#242;&#179; .           > B0 F2 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022E1CB56710, 16 bytes long.
 Data: < &#242;&#179; .           > 88 F2 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022E1CB51590, 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 0x0000022E1CB56170, 16 bytes long.
 Data: <`&#242;&#179; .           > 60 F2 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022E1CB3F260, 320 bytes long.
 Data: <pa&#181; .     &#181; .   > 70 61 B5 1C 2E 02 00 00 90 15 B5 1C 2E 02 00 00 
{273} normal block at 0x0000022E1CB55FE0, 16 bytes long.
 Data: <&#160;k&#181; .           > A0 6B B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022E1CB55EA0, 16 bytes long.
 Data: <xk&#181; .           > 78 6B B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022E1CB51950, 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 0x0000022E1CB56620, 16 bytes long.
 Data: <Pk&#181; .           > 50 6B B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022E1CB50FF0, 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 0x0000022E1CB55C20, 16 bytes long.
 Data: < j&#181; .           > 98 6A B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E1CB55EF0, 16 bytes long.
 Data: <pj&#181; .           > 70 6A B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022E1CB55E50, 16 bytes long.
 Data: <Hj&#181; .           > 48 6A B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E1CB565D0, 16 bytes long.
 Data: < j&#181; .           > 20 6A B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E1CB564E0, 16 bytes long.
 Data: <&#248;i&#181; .           > F8 69 B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022E1CB56080, 16 bytes long.
 Data: <&#208;i&#181; .           > D0 69 B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E1CB55AE0, 16 bytes long.
 Data: < Q&#181; .           > 80 51 B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022E1CB55180, 40 bytes long.
 Data: <&#224;Z&#181; .   &#208;m  .   > E0 5A B5 1C 2E 02 00 00 D0 6D 8F 1E 2E 02 00 00 
{259} normal block at 0x0000022E1CB55D60, 16 bytes long.
 Data: <&#176;i&#181; .           > B0 69 B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022E1CB56580, 16 bytes long.
 Data: < i&#181; .           > 88 69 B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022E1CB50E70, 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 0x0000022E1CB55D10, 16 bytes long.
 Data: <`i&#181; .           > 60 69 B5 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022E1CB56960, 992 bytes long.
 Data: < ]&#181; .   p &#181; .   > 10 5D B5 1C 2E 02 00 00 70 0E B5 1C 2E 02 00 00 
{91} normal block at 0x0000022E1CB51890, 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 0x0000022E1CB4DCD0, 16 bytes long.
 Data: <@&#228;&#179; .           > 40 E4 B3 1C 2E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022E1CB3E440, 40 bytes long.
 Data: <&#208;&#220;&#180; .     &#181; .   > D0 DC B4 1C 2E 02 00 00 90 18 B5 1C 2E 02 00 00 
{68} normal block at 0x0000022E1CB4DC30, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022E1CB4E090, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022E1CB4D690, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E1CB4E040, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E1CB4D4B0, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E1CB4DEB0, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022E1CB4DE60, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022E1CB4DFA0, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022E1CB4DFF0, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022E1CB4DF50, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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