Task 38607647

Name JNK1_A14_A16_r0_1-QUICO_ATM_OpenFF_JNK1-1-6-RND7277_0
Workunit 31561104
Created 14 Apr 2026, 12:25:38 UTC
Sent 14 Apr 2026, 12:25:41 UTC
Report deadline 19 Apr 2026, 12:25:41 UTC
Received 14 Apr 2026, 21:03:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644455
Run time 7 hours 37 min 12 sec
CPU time 7 hours 17 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.93 MB
Peak swap size 5.34 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:17:50 (37884): wrapper (7.9.26016): starting
09:17:50 (37884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
09:17:52 (37884): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:52 (37884): 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\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 'C:\ProgramData\BOINC\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
17:02:43 (37884): C:/Windows/system32/cmd.exe exited; CPU time 26268.218750
17:02:43 (37884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 413252219 bytes.
Dumping objects ->
{3835507} normal block at 0x000002D2BC0763A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835496} normal block at 0x000002D2BC075D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x000002D2BC076870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835474} normal block at 0x000002D2BC0761E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x000002D2B8BA8D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835432} normal block at 0x000002D2BC0CD070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835419} normal block at 0x000002D2B8BAF260, 8 bytes long.
 Data: <  &#183;&#184;&#210;   > 00 00 B7 B8 D2 02 00 00 
{3833955} normal block at 0x000002D2B8BAE860, 8 bytes long.
 Data: <P&#214;&#184;&#184;&#210;   > 50 D6 B8 B8 D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002D2B8B91900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D2B8B922B0, 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 0x000002D2B8BAF490, 16 bytes long.
 Data: <&#232;&#228;&#186;&#184;&#210;           > E8 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D2B8BAE9F0, 16 bytes long.
 Data: <&#192;&#228;&#186;&#184;&#210;           > C0 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D2B8BA8680, 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 0x000002D2B8BAEEF0, 16 bytes long.
 Data: < &#228;&#186;&#184;&#210;           > 98 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D2B8BAEA40, 16 bytes long.
 Data: <p&#228;&#186;&#184;&#210;           > 70 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D2B8BAECC0, 16 bytes long.
 Data: <H&#228;&#186;&#184;&#210;           > 48 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D2B8BAF080, 16 bytes long.
 Data: < &#228;&#186;&#184;&#210;           > 20 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D2B8BA8F10, 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 0x000002D2B8BAF210, 16 bytes long.
 Data: <(&#220;&#186;&#184;&#210;           > 28 DC BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D2B8BA8620, 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 0x000002D2B8BAABF0, 16 bytes long.
 Data: < &#220;&#186;&#184;&#210;           > 00 DC BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D2B8BAAEC0, 16 bytes long.
 Data: <&#216;&#219;&#186;&#184;&#210;           > D8 DB BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D2B8BAABA0, 16 bytes long.
 Data: <&#176;&#219;&#186;&#184;&#210;           > B0 DB BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D2B8BAB370, 16 bytes long.
 Data: < &#219;&#186;&#184;&#210;           > 88 DB BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D2B8BAAB50, 16 bytes long.
 Data: <`&#219;&#186;&#184;&#210;           > 60 DB BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D2B8BAAB00, 16 bytes long.
 Data: <8&#219;&#186;&#184;&#210;           > 38 DB BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D2B8BA84A0, 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 0x000002D2B8BAA920, 16 bytes long.
 Data: < &#219;&#186;&#184;&#210;           > 10 DB BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D2B8BADB10, 320 bytes long.
 Data: < &#169;&#186;&#184;&#210;   &#160;&#132;&#186;&#184;&#210;   > 20 A9 BA B8 D2 02 00 00 A0 84 BA B8 D2 02 00 00 
{273} normal block at 0x000002D2B8BAA510, 16 bytes long.
 Data: < &#228;&#186;&#184;&#210;           > 00 E4 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D2B8BAA970, 16 bytes long.
 Data: <&#216;&#227;&#186;&#184;&#210;           > D8 E3 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D2B8BA8440, 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 0x000002D2B8BAA8D0, 16 bytes long.
 Data: <&#176;&#227;&#186;&#184;&#210;           > B0 E3 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D2B8BA7E40, 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 0x000002D2B8BAA880, 16 bytes long.
 Data: <&#248;&#226;&#186;&#184;&#210;           > F8 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D2B8BAA7E0, 16 bytes long.
 Data: <&#208;&#226;&#186;&#184;&#210;           > D0 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D2B8BAB410, 16 bytes long.
 Data: <&#168;&#226;&#186;&#184;&#210;           > A8 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D2B8BAB0A0, 16 bytes long.
 Data: < &#226;&#186;&#184;&#210;           > 80 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D2B8BAACE0, 16 bytes long.
 Data: <X&#226;&#186;&#184;&#210;           > 58 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D2B8BAAD80, 16 bytes long.
 Data: <0&#226;&#186;&#184;&#210;           > 30 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D2B8BAAC90, 16 bytes long.
 Data: <&#208; &#186;&#184;&#210;           > D0 90 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D2B8BA90D0, 40 bytes long.
 Data: < &#172;&#186;&#184;&#210;   p&#208; &#188;&#210;   > 90 AC BA B8 D2 02 00 00 70 D0 0C BC D2 02 00 00 
{259} normal block at 0x000002D2B8BAAC40, 16 bytes long.
 Data: < &#226;&#186;&#184;&#210;           > 10 E2 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D2B8BAB2D0, 16 bytes long.
 Data: <&#232;&#225;&#186;&#184;&#210;           > E8 E1 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D2B8BA82C0, 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 0x000002D2B8BAAF60, 16 bytes long.
 Data: <&#192;&#225;&#186;&#184;&#210;           > C0 E1 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002D2B8BAE1C0, 992 bytes long.
 Data: <`&#175;&#186;&#184;&#210;   &#192;&#130;&#186;&#184;&#210;   > 60 AF BA B8 D2 02 00 00 C0 82 BA B8 D2 02 00 00 
{91} normal block at 0x000002D2B8BA8380, 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 0x000002D2B8BAB320, 16 bytes long.
 Data: <&#176;&#145;&#186;&#184;&#210;           > B0 91 BA B8 D2 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002D2B8BA91B0, 40 bytes long.
 Data: < &#179;&#186;&#184;&#210;    &#131;&#186;&#184;&#210;   > 20 B3 BA B8 D2 02 00 00 80 83 BA B8 D2 02 00 00 
{68} normal block at 0x000002D2B8BAB190, 16 bytes long.
 Data: < &#234;`y&#247;           > 80 EA 60 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D2B8BAA5B0, 16 bytes long.
 Data: <@&#233;`y&#247;           > 40 E9 60 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D2B8BAAFB0, 16 bytes long.
 Data: <&#248;W]y&#247;           > F8 57 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D2B8BAAA10, 16 bytes long.
 Data: <&#216;W]y&#247;           > D8 57 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D2B8BAA830, 16 bytes long.
 Data: <P ]y&#247;           > 50 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D2B8BAA4C0, 16 bytes long.
 Data: <0 ]y&#247;           > 30 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D2B8BAB0F0, 16 bytes long.
 Data: <&#224; ]y&#247;           > E0 02 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D2B8BAB1E0, 16 bytes long.
 Data: <  ]y&#247;           > 10 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D2B8BAA6F0, 16 bytes long.
 Data: <p ]y&#247;           > 70 04 5D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002D2B8BAA790, 16 bytes long.
 Data: < &#192;[y&#247;           > 18 C0 5B 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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