Task 38627901

Name MCL1_RE_A07_A02_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND9245_0
Workunit 31577662
Created 24 Apr 2026, 14:08:59 UTC
Sent 24 Apr 2026, 14:09:19 UTC
Report deadline 29 Apr 2026, 14:09:19 UTC
Received 24 Apr 2026, 17:40:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621335
Run time 3 hours 28 min 56 sec
CPU time 3 hours 28 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,980.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 497.71 MB
Peak swap size 6.68 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:11:38 (33724): wrapper (7.9.26016): starting
00:11:38 (33724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A02_0.pdb
QB_A07_A02_0.xml
QB_A07_A02.inpcrd
QB_A07_A02_input.yaml
QB_A07_A02.pdb
QB_A07_A02.prmtop
QB_A07_A02_sys.xml
run.bat
run.sh
00:11:40 (33724): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:11:40 (33724): 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
03:38:40 (33724): C:/Windows/system32/cmd.exe exited; CPU time 12536.875000
03:38:40 (33724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 256870959 bytes.
Dumping objects ->
{3835740} normal block at 0x000001C291820A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835729} normal block at 0x000001C2918207D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835718} normal block at 0x000001C291820B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835707} normal block at 0x000001C291820A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835696} normal block at 0x000001C291821410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835665} normal block at 0x000001C29191E240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835654} normal block at 0x000001C28FC97190, 255 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) : {3835651} normal block at 0x000001C28FCA0A20, 8 bytes long.
 Data: <  &#253; &#194;   > 00 00 FD 8F C2 01 00 00 
{3834832} normal block at 0x000001C28FC97550, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x000001C28FC9FF80, 8 bytes long.
 Data: <&#176; &#201; &#194;   > B0 03 C9 8F C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001C28FC97690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001C28FC96AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001C28FCAD460, 16 bytes long.
 Data: <&#168;&#220;&#202; &#194;           > A8 DC CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001C28FCAD410, 16 bytes long.
 Data: < &#220;&#202; &#194;           > 80 DC CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001C28FCA6C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001C28FCAD780, 16 bytes long.
 Data: <X&#220;&#202; &#194;           > 58 DC CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001C28FCACE70, 16 bytes long.
 Data: <0&#220;&#202; &#194;           > 30 DC CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001C28FCAD370, 16 bytes long.
 Data: < &#220;&#202; &#194;           > 08 DC CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C28FCACC40, 16 bytes long.
 Data: <&#224;&#219;&#202; &#194;           > E0 DB CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C28FCA77F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001C28FCACBF0, 16 bytes long.
 Data: < ,&#201; &#194;           > 88 2C C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C28FCA6BF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001C28FCACBA0, 16 bytes long.
 Data: <`,&#201; &#194;           > 60 2C C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C28FCACF60, 16 bytes long.
 Data: <8,&#201; &#194;           > 38 2C C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C28FCACE20, 16 bytes long.
 Data: < ,&#201; &#194;           > 10 2C C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C28FCAD320, 16 bytes long.
 Data: <&#232;+&#201; &#194;           > E8 2B C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C28FCACB50, 16 bytes long.
 Data: <&#192;+&#201; &#194;           > C0 2B C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C28FCAD2D0, 16 bytes long.
 Data: < +&#201; &#194;           > 98 2B C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C28FCA62F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001C28FCACB00, 16 bytes long.
 Data: <p+&#201; &#194;           > 70 2B C9 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C28FC92B70, 320 bytes long.
 Data: < &#203;&#202; &#194;   &#240;b&#202; &#194;   > 00 CB CA 8F C2 01 00 00 F0 62 CA 8F C2 01 00 00 
{288} normal block at 0x000001C28FCAD6E0, 16 bytes long.
 Data: <&#192;&#219;&#202; &#194;           > C0 DB CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C28FCAD280, 16 bytes long.
 Data: < &#219;&#202; &#194;           > 98 DB CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C28FCA66B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001C28FCAD5A0, 16 bytes long.
 Data: <p&#219;&#202; &#194;           > 70 DB CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C28FCA6650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001C28FCAC9C0, 16 bytes long.
 Data: <&#184;&#218;&#202; &#194;           > B8 DA CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C28FCACA60, 16 bytes long.
 Data: < &#218;&#202; &#194;           > 90 DA CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C28FCAD870, 16 bytes long.
 Data: <h&#218;&#202; &#194;           > 68 DA CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C28FCAD230, 16 bytes long.
 Data: <@&#218;&#202; &#194;           > 40 DA CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C28FCACA10, 16 bytes long.
 Data: < &#218;&#202; &#194;           > 18 DA CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C28FCAD050, 16 bytes long.
 Data: <&#240;&#217;&#202; &#194;           > F0 D9 CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C28FCAD1E0, 16 bytes long.
 Data: < t&#202; &#194;           > 00 74 CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C28FCA7400, 40 bytes long.
 Data: <&#224;&#209;&#202; &#194;   @&#226;&#145;&#145;&#194;   > E0 D1 CA 8F C2 01 00 00 40 E2 91 91 C2 01 00 00 
{274} normal block at 0x000001C28FCAD640, 16 bytes long.
 Data: <&#208;&#217;&#202; &#194;           > D0 D9 CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C28FCAD910, 16 bytes long.
 Data: <&#168;&#217;&#202; &#194;           > A8 D9 CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C28FCA6AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001C28FCACDD0, 16 bytes long.
 Data: < &#217;&#202; &#194;           > 80 D9 CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C28FCAD980, 992 bytes long.
 Data: <&#208;&#205;&#202; &#194;   &#208;j&#202; &#194;   > D0 CD CA 8F C2 01 00 00 D0 6A CA 8F C2 01 00 00 
{106} normal block at 0x000001C28FCA6290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001C28FC9FFD0, 16 bytes long.
 Data: <@r&#202; &#194;           > 40 72 CA 8F C2 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001C28FCA7240, 40 bytes long.
 Data: <&#208;&#255;&#201; &#194;    b&#202; &#194;   > D0 FF C9 8F C2 01 00 00 90 62 CA 8F C2 01 00 00 
{83} normal block at 0x000001C28FCA08E0, 16 bytes long.
 Data: < &#234;&#173;&#137;&#246;           > 80 EA AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001C28FCA0E30, 16 bytes long.
 Data: <@&#233;&#173;&#137;&#246;           > 40 E9 AD 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001C28FCA0430, 16 bytes long.
 Data: <&#248;W&#170;&#137;&#246;           > F8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001C28FCA02F0, 16 bytes long.
 Data: <&#216;W&#170;&#137;&#246;           > D8 57 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001C28FCA0890, 16 bytes long.
 Data: <P &#170;&#137;&#246;           > 50 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001C28FCA0750, 16 bytes long.
 Data: <0 &#170;&#137;&#246;           > 30 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001C28FCA0700, 16 bytes long.
 Data: <&#224; &#170;&#137;&#246;           > E0 02 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C28FCA0DE0, 16 bytes long.
 Data: <  &#170;&#137;&#246;           > 10 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C28FCA00C0, 16 bytes long.
 Data: <p &#170;&#137;&#246;           > 70 04 AA 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C28FCA0200, 16 bytes long.
 Data: < &#192;&#168;&#137;&#246;           > 18 C0 A8 89 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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