Task 38623044

Name JNK1_A03_A07_r0_4-QUICO_ATM_OpenFF_JNK1-1-6-RND8159_1
Workunit 31564850
Created 21 Apr 2026, 4:16:08 UTC
Sent 21 Apr 2026, 4:16:10 UTC
Report deadline 26 Apr 2026, 4:16:10 UTC
Received 21 Apr 2026, 19:12:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 4 hours 53 min 48 sec
CPU time 4 hours 53 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.15 MB
Peak swap size 10.00 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:19:02 (33784): wrapper (7.9.26016): starting
16:19:02 (33784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A07_0.pdb
QB_A03_A07_0.xml
QB_A03_A07.inpcrd
QB_A03_A07_input.yaml
QB_A03_A07.pdb
QB_A03_A07.prmtop
QB_A03_A07_sys.xml
run.bat
run.sh
16:19:03 (33784): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:19:03 (33784): 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\1\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\1\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
21:11:11 (33784): C:/Windows/system32/cmd.exe exited; CPU time 17628.406250
21:11:11 (33784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 358586991 bytes.
Dumping objects ->
{3835685} normal block at 0x0000022BED1317F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x0000022BED131E80, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x0000022BEB376320, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x0000022BEB3762B0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x0000022BEB3761D0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x0000022BED1AD1B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x0000022BEB3CE980, 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) : {3835596} normal block at 0x0000022BEB36EAD0, 8 bytes long.
 Data: <   &#235;+   > 00 00 88 EB 2B 02 00 00 
{3834756} normal block at 0x0000022BEB3CF980, 195 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 0x0000022BEB36F390, 8 bytes long.
 Data: <`e &#237;+   > 60 65 20 ED 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022BEB361840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022BEB362CB0, 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 0x0000022BEB377380, 16 bytes long.
 Data: <&#248;&#130;7&#235;+           > F8 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022BEB377330, 16 bytes long.
 Data: <&#208;&#130;7&#235;+           > D0 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022BEB3711F0, 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 0x0000022BEB377D80, 16 bytes long.
 Data: <&#168;&#130;7&#235;+           > A8 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BEB377470, 16 bytes long.
 Data: < &#130;7&#235;+           > 80 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022BEB377C90, 16 bytes long.
 Data: <X&#130;7&#235;+           > 58 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BEB3775B0, 16 bytes long.
 Data: <0&#130;7&#235;+           > 30 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BEB376550, 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 0x0000022BEB3772E0, 16 bytes long.
 Data: <&#168; 6&#235;+           > A8 0C 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BEB371310, 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 0x0000022BEB3771F0, 16 bytes long.
 Data: <  6&#235;+           > 80 0C 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BEB377290, 16 bytes long.
 Data: <X 6&#235;+           > 58 0C 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BEB377B00, 16 bytes long.
 Data: <0 6&#235;+           > 30 0C 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022BEB377100, 16 bytes long.
 Data: <  6&#235;+           > 08 0C 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BEB377510, 16 bytes long.
 Data: <&#224; 6&#235;+           > E0 0B 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022BEB3779C0, 16 bytes long.
 Data: <&#184; 6&#235;+           > B8 0B 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022BEB370E30, 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 0x0000022BEB377830, 16 bytes long.
 Data: <  6&#235;+           > 90 0B 36 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BEB360B90, 320 bytes long.
 Data: <0x7&#235;+   0 7&#235;+   > 30 78 37 EB 2B 02 00 00 30 0E 37 EB 2B 02 00 00 
{274} normal block at 0x0000022BEB377240, 16 bytes long.
 Data: < &#130;7&#235;+           > 10 82 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BEB377C40, 16 bytes long.
 Data: <&#232; 7&#235;+           > E8 81 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BEB371190, 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 0x0000022BEB3773D0, 16 bytes long.
 Data: <&#192; 7&#235;+           > C0 81 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BEB3716D0, 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 0x0000022BEB3777E0, 16 bytes long.
 Data: <  7&#235;+           > 08 81 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BEB377880, 16 bytes long.
 Data: <&#224; 7&#235;+           > E0 80 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BEB3774C0, 16 bytes long.
 Data: <&#184; 7&#235;+           > B8 80 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022BEB3770B0, 16 bytes long.
 Data: <  7&#235;+           > 90 80 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BEB377BF0, 16 bytes long.
 Data: <h 7&#235;+           > 68 80 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BEB377B50, 16 bytes long.
 Data: <@ 7&#235;+           > 40 80 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BEB377920, 16 bytes long.
 Data: <0f7&#235;+           > 30 66 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BEB376630, 40 bytes long.
 Data: < y7&#235;+   &#176;&#209; &#237;+   > 20 79 37 EB 2B 02 00 00 B0 D1 1A ED 2B 02 00 00 
{260} normal block at 0x0000022BEB377060, 16 bytes long.
 Data: <  7&#235;+           > 20 80 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BEB377F60, 16 bytes long.
 Data: <&#248; 7&#235;+           > F8 7F 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022BEB370AD0, 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 0x0000022BEB377A10, 16 bytes long.
 Data: <&#208; 7&#235;+           > D0 7F 37 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022BEB377FD0, 992 bytes long.
 Data: < z7&#235;+   &#208; 7&#235;+   > 10 7A 37 EB 2B 02 00 00 D0 0A 37 EB 2B 02 00 00 
{92} normal block at 0x0000022BEB3715B0, 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 0x0000022BEB36E620, 16 bytes long.
 Data: <&#176;&#241;5&#235;+           > B0 F1 35 EB 2B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022BEB35F1B0, 40 bytes long.
 Data: < &#230;6&#235;+   &#176; 7&#235;+   > 20 E6 36 EB 2B 02 00 00 B0 15 37 EB 2B 02 00 00 
{69} normal block at 0x0000022BEB36F3E0, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022BEB36EA80, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022BEB36EEE0, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BEB36F110, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BEB36ED50, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BEB36F2F0, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BEB36E670, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BEB36EF30, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022BEB36F2A0, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022BEB36EBC0, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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