Task 38599222

Name MCL1_A30_A15_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND2209_3
Workunit 31553107
Created 8 Apr 2026, 15:56:29 UTC
Sent 8 Apr 2026, 15:56:35 UTC
Report deadline 13 Apr 2026, 15:56:35 UTC
Received 9 Apr 2026, 1:37:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 8 hours 33 min 19 sec
CPU time 8 hours 6 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 409.60 MB
Peak swap size 3.41 GB
Peak disk usage 4.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:07:22 (5184): wrapper (7.9.26016): starting
19:07:22 (5184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
19:07:25 (5184): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:07:25 (5184): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:36:52 (5184): C:/Windows/system32/cmd.exe exited; CPU time 29211.812500
03:36:52 (5184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 320976903 bytes.
Dumping objects ->
{3835132} normal block at 0x00000234FFB60D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000234FFB60E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x00000234FFB60DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x00000234FFB60BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x00000234FFB615D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x00000234FFC55920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000234FF53C490, 145 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) : {3835043} normal block at 0x00000234FF4E7970, 8 bytes long.
 Data: <  L&#255;4   > 00 00 4C FF 34 02 00 00 
{3834495} normal block at 0x00000234FF53D400, 145 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 0x00000234FF4E8320, 8 bytes long.
 Data: <&#240;&#229;\&#255;4   > F0 E5 5C FF 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000234FF4F2B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000234FF4DDF40, 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 0x00000234FF4F3A60, 16 bytes long.
 Data: <HMO&#255;4           > 48 4D 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000234FF4F49B0, 16 bytes long.
 Data: < MO&#255;4           > 20 4D 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000234FF4EC8B0, 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 0x00000234FF4F4280, 16 bytes long.
 Data: <&#248;LO&#255;4           > F8 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000234FF4F3FB0, 16 bytes long.
 Data: <&#208;LO&#255;4           > D0 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000234FF4F4870, 16 bytes long.
 Data: <&#168;LO&#255;4           > A8 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000234FF4F42D0, 16 bytes long.
 Data: < LO&#255;4           > 80 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000234FF4EE6E0, 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 0x00000234FF4F4820, 16 bytes long.
 Data: <H&#224;N&#255;4           > 48 E0 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000234FF4ED510, 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 0x00000234FF4F4780, 16 bytes long.
 Data: < &#224;N&#255;4           > 20 E0 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000234FF4F3B50, 16 bytes long.
 Data: <&#248;&#223;N&#255;4           > F8 DF 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000234FF4F4690, 16 bytes long.
 Data: <&#208;&#223;N&#255;4           > D0 DF 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000234FF4F4500, 16 bytes long.
 Data: <&#168;&#223;N&#255;4           > A8 DF 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000234FF4F3AB0, 16 bytes long.
 Data: < &#223;N&#255;4           > 80 DF 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000234FF4F4410, 16 bytes long.
 Data: <X&#223;N&#255;4           > 58 DF 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000234FF4ED4B0, 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 0x00000234FF4F4050, 16 bytes long.
 Data: <0&#223;N&#255;4           > 30 DF 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000234FF4EDF30, 320 bytes long.
 Data: <P@O&#255;4   &#176;&#212;N&#255;4   > 50 40 4F FF 34 02 00 00 B0 D4 4E FF 34 02 00 00 
{273} normal block at 0x00000234FF4F46E0, 16 bytes long.
 Data: <`LO&#255;4           > 60 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000234FF4F3E20, 16 bytes long.
 Data: <8LO&#255;4           > 38 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000234FF4EC730, 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 0x00000234FF4F3C90, 16 bytes long.
 Data: < LO&#255;4           > 10 4C 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000234FF4ED270, 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 0x00000234FF4F4000, 16 bytes long.
 Data: <XKO&#255;4           > 58 4B 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000234FF4F3DD0, 16 bytes long.
 Data: <0KO&#255;4           > 30 4B 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000234FF4F44B0, 16 bytes long.
 Data: < KO&#255;4           > 08 4B 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000234FF4F3C40, 16 bytes long.
 Data: <&#224;JO&#255;4           > E0 4A 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000234FF4F3D80, 16 bytes long.
 Data: <&#184;JO&#255;4           > B8 4A 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000234FF4F48C0, 16 bytes long.
 Data: < JO&#255;4           > 90 4A 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234FF4F4190, 16 bytes long.
 Data: <&#240;&#233;N&#255;4           > F0 E9 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000234FF4EE9F0, 40 bytes long.
 Data: < AO&#255;4    Y&#197;&#255;4   > 90 41 4F FF 34 02 00 00 20 59 C5 FF 34 02 00 00 
{259} normal block at 0x00000234FF4F3EC0, 16 bytes long.
 Data: <pJO&#255;4           > 70 4A 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000234FF4F4230, 16 bytes long.
 Data: <HJO&#255;4           > 48 4A 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000234FF4ED090, 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 0x00000234FF4F3F60, 16 bytes long.
 Data: < JO&#255;4           > 20 4A 4F FF 34 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000234FF4F4A20, 992 bytes long.
 Data: <`?O&#255;4    &#208;N&#255;4   > 60 3F 4F FF 34 02 00 00 90 D0 4E FF 34 02 00 00 
{91} normal block at 0x00000234FF4ED330, 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 0x00000234FF4E83C0, 16 bytes long.
 Data: <&#208;&#234;N&#255;4           > D0 EA 4E FF 34 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000234FF4EEAD0, 40 bytes long.
 Data: <&#192;&#131;N&#255;4   0&#211;N&#255;4   > C0 83 4E FF 34 02 00 00 30 D3 4E FF 34 02 00 00 
{68} normal block at 0x00000234FF4E8640, 16 bytes long.
 Data: < &#234;!&#198;&#247;           > 80 EA 21 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000234FF4E85F0, 16 bytes long.
 Data: <@&#233;!&#198;&#247;           > 40 E9 21 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000234FF4E82D0, 16 bytes long.
 Data: <&#248;W &#198;&#247;           > F8 57 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000234FF4E8280, 16 bytes long.
 Data: <&#216;W &#198;&#247;           > D8 57 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000234FF4E85A0, 16 bytes long.
 Data: <P  &#198;&#247;           > 50 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000234FF4E8230, 16 bytes long.
 Data: <0  &#198;&#247;           > 30 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000234FF4E8500, 16 bytes long.
 Data: <&#224;  &#198;&#247;           > E0 02 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000234FF4E8140, 16 bytes long.
 Data: <   &#198;&#247;           > 10 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000234FF4E8370, 16 bytes long.
 Data: <p  &#198;&#247;           > 70 04 1E C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000234FF4E8410, 16 bytes long.
 Data: < &#192; &#198;&#247;           > 18 C0 1C C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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