Task 38632586

Name JNK1_RE_A10_A07_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND6985_0
Workunit 31581481
Created 26 Apr 2026, 14:08:21 UTC
Sent 26 Apr 2026, 14:08:34 UTC
Report deadline 1 May 2026, 14:08:34 UTC
Received 26 Apr 2026, 23:50:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 5 hours 42 min 39 sec
CPU time 5 hours 28 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.79 MB
Peak swap size 8.48 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
20:08:47 (25508): wrapper (7.9.26016): starting
20:08:47 (25508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
20:08:48 (25508): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:08:48 (25508): 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 'D:\Boinc_data\slots\2\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 'D:\Boinc_data\slots\2\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
01:49:47 (25508): C:/Windows/system32/cmd.exe exited; CPU time 19695.140625
01:49:47 (25508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 430632593 bytes.
Dumping objects ->
{3835307} normal block at 0x0000025987C28410, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000025989A26630, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000025989A259D0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000025989A25730, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000025989A25F10, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x0000025987C28100, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x00000259899F0140, 102 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) : {3835218} normal block at 0x0000025987BF7B90, 8 bytes long.
 Data: <  &#187;&#135;Y   > 00 00 BB 87 59 02 00 00 
{3834570} normal block at 0x00000259899EF850, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000025987BF6EC0, 8 bytes long.
 Data: < &#142; &#137;Y   > 90 8E A2 89 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025987C03AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025987C04A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000025987C04EC0, 16 bytes long.
 Data: <&#232;]&#192;&#135;Y           > E8 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025987C04BF0, 16 bytes long.
 Data: <&#192;]&#192;&#135;Y           > C0 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025987BFBFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000025987C04DD0, 16 bytes long.
 Data: < ]&#192;&#135;Y           > 98 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025987C05320, 16 bytes long.
 Data: <p]&#192;&#135;Y           > 70 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025987C04D80, 16 bytes long.
 Data: <H]&#192;&#135;Y           > 48 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025987C05460, 16 bytes long.
 Data: < ]&#192;&#135;Y           > 20 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025987BFD9D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000025987C059B0, 16 bytes long.
 Data: < I&#192;&#135;Y           > 98 49 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025987BFBF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000025987C05410, 16 bytes long.
 Data: <pI&#192;&#135;Y           > 70 49 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025987C05140, 16 bytes long.
 Data: <HI&#192;&#135;Y           > 48 49 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025987C052D0, 16 bytes long.
 Data: < I&#192;&#135;Y           > 20 49 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025987C05190, 16 bytes long.
 Data: <&#248;H&#192;&#135;Y           > F8 48 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025987C05A50, 16 bytes long.
 Data: <&#208;H&#192;&#135;Y           > D0 48 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025987C04D30, 16 bytes long.
 Data: <&#168;H&#192;&#135;Y           > A8 48 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025987BFC270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000025987C058C0, 16 bytes long.
 Data: < H&#192;&#135;Y           > 80 48 C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025987C04880, 320 bytes long.
 Data: <&#192;X&#192;&#135;Y   p&#194;&#191;&#135;Y   > C0 58 C0 87 59 02 00 00 70 C2 BF 87 59 02 00 00 
{274} normal block at 0x0000025987C05820, 16 bytes long.
 Data: < ]&#192;&#135;Y           > 00 5D C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025987C055F0, 16 bytes long.
 Data: <&#216;\&#192;&#135;Y           > D8 5C C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025987BFC810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000025987C05780, 16 bytes long.
 Data: <&#176;\&#192;&#135;Y           > B0 5C C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025987BFBEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000025987C055A0, 16 bytes long.
 Data: <&#248;[&#192;&#135;Y           > F8 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025987C04CE0, 16 bytes long.
 Data: <&#208;[&#192;&#135;Y           > D0 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025987C05730, 16 bytes long.
 Data: <&#168;[&#192;&#135;Y           > A8 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025987C04C90, 16 bytes long.
 Data: < [&#192;&#135;Y           > 80 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025987C04E70, 16 bytes long.
 Data: <X[&#192;&#135;Y           > 58 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025987C04C40, 16 bytes long.
 Data: <0[&#192;&#135;Y           > 30 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025987C05A00, 16 bytes long.
 Data: <&#240;&#223;&#191;&#135;Y           > F0 DF BF 87 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025987BFDFF0, 40 bytes long.
 Data: < Z&#192;&#135;Y     &#194;&#135;Y   > 00 5A C0 87 59 02 00 00 00 81 C2 87 59 02 00 00 
{260} normal block at 0x0000025987C057D0, 16 bytes long.
 Data: < [&#192;&#135;Y           > 10 5B C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025987C04BA0, 16 bytes long.
 Data: <&#232;Z&#192;&#135;Y           > E8 5A C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025987BFC210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000025987C05960, 16 bytes long.
 Data: <&#192;Z&#192;&#135;Y           > C0 5A C0 87 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025987C05AC0, 992 bytes long.
 Data: <`Y&#192;&#135;Y    &#194;&#191;&#135;Y   > 60 59 C0 87 59 02 00 00 10 C2 BF 87 59 02 00 00 
{92} normal block at 0x0000025987BFC090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000025987BF6DD0, 16 bytes long.
 Data: <`&#224;&#191;&#135;Y           > 60 E0 BF 87 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025987BFE060, 40 bytes long.
 Data: <&#208;m&#191;&#135;Y    &#192;&#191;&#135;Y   > D0 6D BF 87 59 02 00 00 90 C0 BF 87 59 02 00 00 
{69} normal block at 0x0000025987BF78C0, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025987BF7320, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025987BF79B0, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025987BF6F60, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025987BF7870, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025987BF7820, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025987BF6F10, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025987BF7690, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025987BF7960, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025987BF7640, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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