Task 38612935

Name MCL1_A19_A23_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4306_2
Workunit 31558002
Created 16 Apr 2026, 13:43:59 UTC
Sent 16 Apr 2026, 13:44:13 UTC
Report deadline 21 Apr 2026, 13:44:13 UTC
Received 16 Apr 2026, 17:06:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617738
Run time 3 hours 8 min 53 sec
CPU time 3 hours 8 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,213.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 5.67 GB
Peak swap size 6.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:00:30 (15340): wrapper (7.9.26016): starting
09:00:30 (15340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
09:00:32 (15340): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:00:32 (15340): 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
12:05:33 (15340): C:/Windows/system32/cmd.exe exited; CPU time 11333.234375
12:05:33 (15340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 142665717 bytes.
Dumping objects ->
{3835250} normal block at 0x00000165C687A490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000165C687AF10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000165C687AC70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x00000165C68550C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000165C6855050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x00000165C847BC70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000165C848F370, 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) : {3835161} normal block at 0x00000165C684DF60, 8 bytes long.
 Data: <  &#181;&#198;e   > 00 00 B5 C6 65 01 00 00 
{3834554} normal block at 0x00000165C848EF50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000165C684DC90, 8 bytes long.
 Data: <@&#218;&#131;&#198;e   > 40 DA 83 C6 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000165C6841830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000165C6842550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000165C6856200, 16 bytes long.
 Data: <Ho&#133;&#198;e           > 48 6F 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000165C6856980, 16 bytes long.
 Data: < o&#133;&#198;e           > 20 6F 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000165C684FA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000165C68561B0, 16 bytes long.
 Data: <&#248;n&#133;&#198;e           > F8 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000165C6856A20, 16 bytes long.
 Data: <&#208;n&#133;&#198;e           > D0 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000165C6856480, 16 bytes long.
 Data: <&#168;n&#133;&#198;e           > A8 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000165C6856430, 16 bytes long.
 Data: < n&#133;&#198;e           > 80 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000165C68552F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000165C6856070, 16 bytes long.
 Data: < &#245;&#131;&#198;e           > 98 F5 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000165C6850510, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000165C6855D50, 16 bytes long.
 Data: <p&#245;&#131;&#198;e           > 70 F5 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000165C6855FD0, 16 bytes long.
 Data: <H&#245;&#131;&#198;e           > 48 F5 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000165C6855D00, 16 bytes long.
 Data: < &#245;&#131;&#198;e           > 20 F5 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000165C68563E0, 16 bytes long.
 Data: <&#248;&#244;&#131;&#198;e           > F8 F4 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000165C6856660, 16 bytes long.
 Data: <&#208;&#244;&#131;&#198;e           > D0 F4 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000165C6856930, 16 bytes long.
 Data: <&#168;&#244;&#131;&#198;e           > A8 F4 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000165C6850030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000165C6856390, 16 bytes long.
 Data: < &#244;&#131;&#198;e           > 80 F4 83 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000165C683F480, 320 bytes long.
 Data: < c&#133;&#198;e   0 &#133;&#198;e   > 90 63 85 C6 65 01 00 00 30 00 85 C6 65 01 00 00 
{276} normal block at 0x00000165C6856B10, 16 bytes long.
 Data: <`n&#133;&#198;e           > 60 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000165C6855EE0, 16 bytes long.
 Data: <8n&#133;&#198;e           > 38 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000165C68500F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000165C68562F0, 16 bytes long.
 Data: < n&#133;&#198;e           > 10 6E 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000165C684FEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000165C68566B0, 16 bytes long.
 Data: <Xm&#133;&#198;e           > 58 6D 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000165C6856AC0, 16 bytes long.
 Data: <0m&#133;&#198;e           > 30 6D 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000165C68569D0, 16 bytes long.
 Data: < m&#133;&#198;e           > 08 6D 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165C6855DA0, 16 bytes long.
 Data: <&#224;l&#133;&#198;e           > E0 6C 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000165C68568E0, 16 bytes long.
 Data: <&#184;l&#133;&#198;e           > B8 6C 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000165C6855E90, 16 bytes long.
 Data: < l&#133;&#198;e           > 90 6C 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000165C6856340, 16 bytes long.
 Data: <@T&#133;&#198;e           > 40 54 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000165C6855440, 40 bytes long.
 Data: <@c&#133;&#198;e   p&#188;G&#200;e   > 40 63 85 C6 65 01 00 00 70 BC 47 C8 65 01 00 00 
{262} normal block at 0x00000165C6856160, 16 bytes long.
 Data: <pl&#133;&#198;e           > 70 6C 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000165C6856110, 16 bytes long.
 Data: <Hl&#133;&#198;e           > 48 6C 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000165C6850330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000165C6855E40, 16 bytes long.
 Data: < l&#133;&#198;e           > 20 6C 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000165C6856C20, 992 bytes long.
 Data: <@^&#133;&#198;e   0 &#133;&#198;e   > 40 5E 85 C6 65 01 00 00 30 03 85 C6 65 01 00 00 
{94} normal block at 0x00000165C68504B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000165C684D8D0, 16 bytes long.
 Data: < U&#133;&#198;e           > 20 55 85 C6 65 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000165C6855520, 40 bytes long.
 Data: <&#208;&#216;&#132;&#198;e   &#176; &#133;&#198;e   > D0 D8 84 C6 65 01 00 00 B0 04 85 C6 65 01 00 00 
{71} normal block at 0x00000165C684DD30, 16 bytes long.
 Data: < &#234;;k&#247;           > 80 EA 3B 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000165C684E370, 16 bytes long.
 Data: <@&#233;;k&#247;           > 40 E9 3B 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000165C684DF10, 16 bytes long.
 Data: <&#248;W8k&#247;           > F8 57 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000165C684D830, 16 bytes long.
 Data: <&#216;W8k&#247;           > D8 57 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000165C684E280, 16 bytes long.
 Data: <P 8k&#247;           > 50 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000165C684D7E0, 16 bytes long.
 Data: <0 8k&#247;           > 30 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000165C684D740, 16 bytes long.
 Data: <&#224; 8k&#247;           > E0 02 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000165C684E3C0, 16 bytes long.
 Data: <  8k&#247;           > 10 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000165C684D560, 16 bytes long.
 Data: <p 8k&#247;           > 70 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000165C684E230, 16 bytes long.
 Data: < &#192;6k&#247;           > 18 C0 36 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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