Task 38628091

Name MCL1_RE_A24_A27_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND2957_0
Workunit 31577804
Created 24 Apr 2026, 15:50:28 UTC
Sent 24 Apr 2026, 15:51:02 UTC
Report deadline 29 Apr 2026, 15:51:02 UTC
Received 25 Apr 2026, 0:21:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615825
Run time 3 hours 52 min 45 sec
CPU time 3 hours 50 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,109.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.18 MB
Peak swap size 6.47 GB
Peak disk usage 3.66 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:28:49 (8340): wrapper (7.9.26016): starting
04:28:49 (8340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A27_0.pdb
QB_A24_A27_0.xml
QB_A24_A27.inpcrd
QB_A24_A27_input.yaml
QB_A24_A27.pdb
QB_A24_A27.prmtop
QB_A24_A27_sys.xml
run.bat
run.sh
04:28:50 (8340): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:28:50 (8340): 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
08:21:17 (8340): C:/Windows/system32/cmd.exe exited; CPU time 13838.750000
08:21:17 (8340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 277032413 bytes.
Dumping objects ->
{3835792} normal block at 0x0000019FB9C6CF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835781} normal block at 0x0000019FB9C6C880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835770} normal block at 0x0000019FB9C6D060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835759} normal block at 0x0000019FB9C6CB20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835748} normal block at 0x0000019FB7EE9B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835717} normal block at 0x0000019FB9C7B520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835706} normal block at 0x0000019FB7EE84A0, 160 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) : {3835703} normal block at 0x0000019FB7EDA990, 8 bytes long.
 Data: <  T&#184;&#159;   > 00 00 54 B8 9F 01 00 00 
{3834819} normal block at 0x0000019FB7EE7E80, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000019FB7EDB340, 8 bytes long.
 Data: < &#137;&#208;&#185;&#159;   > 00 89 D0 B9 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000019FB7ED17C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019FB7ED33A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000019FB7EEA110, 16 bytes long.
 Data: <&#168;&#179;&#238;&#183;&#159;           > A8 B3 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019FB7EEAF70, 16 bytes long.
 Data: < &#179;&#238;&#183;&#159;           > 80 B3 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019FB7EE1030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000019FB7EEACA0, 16 bytes long.
 Data: <X&#179;&#238;&#183;&#159;           > 58 B3 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019FB7EEA660, 16 bytes long.
 Data: <0&#179;&#238;&#183;&#159;           > 30 B3 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019FB7EEAC50, 16 bytes long.
 Data: < &#179;&#238;&#183;&#159;           > 08 B3 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019FB7EEAA20, 16 bytes long.
 Data: <&#224;&#178;&#238;&#183;&#159;           > E0 B2 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019FB7EE9BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000019FB7EEA340, 16 bytes long.
 Data: < &#253;&#236;&#183;&#159;           > 88 FD EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019FB7EE09D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000019FB7EEA570, 16 bytes long.
 Data: <`&#253;&#236;&#183;&#159;           > 60 FD EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019FB7EEA520, 16 bytes long.
 Data: <8&#253;&#236;&#183;&#159;           > 38 FD EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019FB7EEA4D0, 16 bytes long.
 Data: < &#253;&#236;&#183;&#159;           > 10 FD EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019FB7EEA980, 16 bytes long.
 Data: <&#232;&#252;&#236;&#183;&#159;           > E8 FC EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019FB7EEAF20, 16 bytes long.
 Data: <&#192;&#252;&#236;&#183;&#159;           > C0 FC EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019FB7EEAC00, 16 bytes long.
 Data: < &#252;&#236;&#183;&#159;           > 98 FC EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019FB7EE0F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000019FB7EEA160, 16 bytes long.
 Data: <p&#252;&#236;&#183;&#159;           > 70 FC EC B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019FB7ECFC70, 320 bytes long.
 Data: <`&#161;&#238;&#183;&#159;   p &#238;&#183;&#159;   > 60 A1 EE B7 9F 01 00 00 70 0F EE B7 9F 01 00 00 
{279} normal block at 0x0000019FB7EEAED0, 16 bytes long.
 Data: <&#192;&#178;&#238;&#183;&#159;           > C0 B2 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019FB7EEA9D0, 16 bytes long.
 Data: < &#178;&#238;&#183;&#159;           > 98 B2 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019FB7EE1750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000019FB7EEA750, 16 bytes long.
 Data: <p&#178;&#238;&#183;&#159;           > 70 B2 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019FB7EE0910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000019FB7EEA930, 16 bytes long.
 Data: <&#184;&#177;&#238;&#183;&#159;           > B8 B1 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019FB7EEA8E0, 16 bytes long.
 Data: < &#177;&#238;&#183;&#159;           > 90 B1 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019FB7EEAB10, 16 bytes long.
 Data: <h&#177;&#238;&#183;&#159;           > 68 B1 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019FB7EEA610, 16 bytes long.
 Data: <@&#177;&#238;&#183;&#159;           > 40 B1 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019FB7EEA890, 16 bytes long.
 Data: < &#177;&#238;&#183;&#159;           > 18 B1 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019FB7EEAE30, 16 bytes long.
 Data: <&#240;&#176;&#238;&#183;&#159;           > F0 B0 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019FB7EEAA70, 16 bytes long.
 Data: <  &#238;&#183;&#159;           > 90 99 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019FB7EE9990, 40 bytes long.
 Data: <p&#170;&#238;&#183;&#159;    &#181;&#199;&#185;&#159;   > 70 AA EE B7 9F 01 00 00 20 B5 C7 B9 9F 01 00 00 
{265} normal block at 0x0000019FB7EEAE80, 16 bytes long.
 Data: <&#208;&#176;&#238;&#183;&#159;           > D0 B0 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019FB7EEADE0, 16 bytes long.
 Data: <&#168;&#176;&#238;&#183;&#159;           > A8 B0 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019FB7EE0D90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000019FB7EEAD90, 16 bytes long.
 Data: < &#176;&#238;&#183;&#159;           > 80 B0 EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019FB7EEB080, 992 bytes long.
 Data: < &#173;&#238;&#183;&#159;     &#238;&#183;&#159;   > 90 AD EE B7 9F 01 00 00 90 0D EE B7 9F 01 00 00 
{97} normal block at 0x0000019FB7EE0F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000019FB7EDAD00, 16 bytes long.
 Data: <&#176;&#159;&#238;&#183;&#159;           > B0 9F EE B7 9F 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000019FB7EE9FB0, 40 bytes long.
 Data: < &#173;&#237;&#183;&#159;     &#238;&#183;&#159;   > 00 AD ED B7 9F 01 00 00 10 0F EE B7 9F 01 00 00 
{74} normal block at 0x0000019FB7EDB250, 16 bytes long.
 Data: < &#234;&#221;~&#247;           > 80 EA DD 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019FB7EDA670, 16 bytes long.
 Data: <@&#233;&#221;~&#247;           > 40 E9 DD 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019FB7EDA800, 16 bytes long.
 Data: <&#248;W&#218;~&#247;           > F8 57 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019FB7EDABC0, 16 bytes long.
 Data: <&#216;W&#218;~&#247;           > D8 57 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019FB7EDA760, 16 bytes long.
 Data: <P &#218;~&#247;           > 50 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019FB7EDA710, 16 bytes long.
 Data: <0 &#218;~&#247;           > 30 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019FB7EDAE40, 16 bytes long.
 Data: <&#224; &#218;~&#247;           > E0 02 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019FB7EDAAD0, 16 bytes long.
 Data: <  &#218;~&#247;           > 10 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019FB7EDAC60, 16 bytes long.
 Data: <p &#218;~&#247;           > 70 04 DA 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019FB7EDB110, 16 bytes long.
 Data: < &#192;&#216;~&#247;           > 18 C0 D8 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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