Task 38625486

Name JNK1_A03_A07_r0_4-QUICO_ATM_OpenFF_JNK1-5-6-RND8159_0
Workunit 31575690
Created 23 Apr 2026, 18:06:13 UTC
Sent 23 Apr 2026, 18:06:17 UTC
Report deadline 28 Apr 2026, 18:06:17 UTC
Received 23 Apr 2026, 20:49:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637617
Run time 2 hours 39 min 4 sec
CPU time 2 hours 39 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,499.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.22 MB
Peak swap size 9.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:13:21 (15136): wrapper (7.9.26016): starting
20:13:21 (15136): 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
20:13:22 (15136): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:13:22 (15136): 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
22:48:38 (15136): C:/Windows/system32/cmd.exe exited; CPU time 9544.546875
22:48:38 (15136): 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: 156236823 bytes.
Dumping objects ->
{3835638} normal block at 0x0000017C176ADDA0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000017C176AE5F0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000017C15935CF0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000017C15935C80, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000017C15935C10, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000017C176FB5B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000017C1595A0B0, 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) : {3835549} normal block at 0x0000017C1592DDA0, 8 bytes long.
 Data: <    |   > 00 00 90 15 7C 01 00 00 
{3834728} normal block at 0x0000017C159595B0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000017C1592E570, 8 bytes long.
 Data: < &#186;&#149; |   > 10 BA 95 15 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000017C15922560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017C1591C0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000017C15936B70, 16 bytes long.
 Data: <&#232;p&#147; |           > E8 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017C15936A80, 16 bytes long.
 Data: <&#192;p&#147; |           > C0 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017C159315B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000017C15936210, 16 bytes long.
 Data: < p&#147; |           > 98 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017C15936170, 16 bytes long.
 Data: <pp&#147; |           > 70 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017C15936B20, 16 bytes long.
 Data: <Hp&#147; |           > 48 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017C15936300, 16 bytes long.
 Data: < p&#147; |           > 20 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017C15935890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000017C15936670, 16 bytes long.
 Data: <  &#146; |           > 18 0D 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C15931F10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000017C159364E0, 16 bytes long.
 Data: <&#240; &#146; |           > F0 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C15936120, 16 bytes long.
 Data: <&#200; &#146; |           > C8 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017C15936AD0, 16 bytes long.
 Data: <&#160; &#146; |           > A0 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017C15935E50, 16 bytes long.
 Data: <x &#146; |           > 78 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017C159365D0, 16 bytes long.
 Data: <P &#146; |           > 50 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017C159361C0, 16 bytes long.
 Data: <( &#146; |           > 28 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C159313D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000017C15936CB0, 16 bytes long.
 Data: <  &#146; |           > 00 0C 92 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C15920C00, 320 bytes long.
 Data: <&#176;l&#147; |   &#208; &#147; |   > B0 6C 93 15 7C 01 00 00 D0 13 93 15 7C 01 00 00 
{272} normal block at 0x0000017C15936940, 16 bytes long.
 Data: < p&#147; |           > 00 70 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017C159360D0, 16 bytes long.
 Data: <&#216;o&#147; |           > D8 6F 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017C159319D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000017C159368F0, 16 bytes long.
 Data: <&#176;o&#147; |           > B0 6F 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017C15931550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000017C15936850, 16 bytes long.
 Data: <&#248;n&#147; |           > F8 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017C15936A30, 16 bytes long.
 Data: <&#208;n&#147; |           > D0 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017C159362B0, 16 bytes long.
 Data: <&#168;n&#147; |           > A8 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017C15936760, 16 bytes long.
 Data: < n&#147; |           > 80 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017C15936710, 16 bytes long.
 Data: <Xn&#147; |           > 58 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017C15936530, 16 bytes long.
 Data: <0n&#147; |           > 30 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017C15936C60, 16 bytes long.
 Data: <&#224;Y&#147; |           > E0 59 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017C159359E0, 40 bytes long.
 Data: <`l&#147; |   &#176;&#181;o |   > 60 6C 93 15 7C 01 00 00 B0 B5 6F 17 7C 01 00 00 
{258} normal block at 0x0000017C15936800, 16 bytes long.
 Data: < n&#147; |           > 10 6E 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017C15936080, 16 bytes long.
 Data: <&#232;m&#147; |           > E8 6D 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017C15931B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000017C159366C0, 16 bytes long.
 Data: <&#192;m&#147; |           > C0 6D 93 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017C15936DC0, 992 bytes long.
 Data: <&#192;f&#147; |   P &#147; |   > C0 66 93 15 7C 01 00 00 50 1B 93 15 7C 01 00 00 
{90} normal block at 0x0000017C15931730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000017C1592E520, 16 bytes long.
 Data: < &#225;&#145; |           > 80 E1 91 15 7C 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000017C1591E180, 40 bytes long.
 Data: < &#229;&#146; |   0 &#147; |   > 20 E5 92 15 7C 01 00 00 30 17 93 15 7C 01 00 00 
{67} normal block at 0x0000017C1592E020, 16 bytes long.
 Data: < &#234;&#219; &#247;           > 80 EA DB 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017C1592DC60, 16 bytes long.
 Data: <@&#233;&#219; &#247;           > 40 E9 DB 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017C1592D8F0, 16 bytes long.
 Data: <&#248;W&#216; &#247;           > F8 57 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017C1592E660, 16 bytes long.
 Data: <&#216;W&#216; &#247;           > D8 57 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017C1592E2A0, 16 bytes long.
 Data: <P &#216; &#247;           > 50 04 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017C1592DB20, 16 bytes long.
 Data: <0 &#216; &#247;           > 30 04 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017C1592DF30, 16 bytes long.
 Data: <&#224; &#216; &#247;           > E0 02 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017C1592E250, 16 bytes long.
 Data: <  &#216; &#247;           > 10 04 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017C1592DA30, 16 bytes long.
 Data: <p &#216; &#247;           > 70 04 D8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017C1592E160, 16 bytes long.
 Data: < &#192;&#214; &#247;           > 18 C0 D6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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