Task 38637446

Name MCL1_RE_A24_A28_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND0451_1
Workunit 31585445
Created 29 Apr 2026, 16:14:39 UTC
Sent 29 Apr 2026, 16:14:45 UTC
Report deadline 4 May 2026, 16:14:45 UTC
Received 30 Apr 2026, 3:16:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622998
Run time 5 hours 35 min 37 sec
CPU time 5 hours 26 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,310.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 427.76 MB
Peak swap size 4.93 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:44:06 (11200): wrapper (7.9.26016): starting
16:44:06 (11200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A28_0.pdb
QB_A24_A28_0.xml
QB_A24_A28.inpcrd
QB_A24_A28_input.yaml
QB_A24_A28.pdb
QB_A24_A28.prmtop
QB_A24_A28_sys.xml
run.bat
run.sh
16:44:07 (11200): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:44:07 (11200): 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
22:15:45 (11200): C:/Windows/system32/cmd.exe exited; CPU time 19607.218750
22:15:45 (11200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 255642314 bytes.
Dumping objects ->
{3835222} normal block at 0x0000015D97DCBA60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000015D97DCC010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000015D97DC34F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x0000015D97DC3480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x0000015D97DC3090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x0000015D97E0AAE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x0000015D97E09AF0, 85 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) : {3835133} normal block at 0x0000015D97DCA8B0, 8 bytes long.
 Data: <  4 ]   > 00 00 34 98 5D 01 00 00 
{3834537} normal block at 0x0000015D97E09410, 85 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 0x0000015D97DCB030, 8 bytes long.
 Data: <&#192;&#213;&#218;&#151;]   > C0 D5 DA 97 5D 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000015D97DB0FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015D97DB2430, 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 0x0000015D97DCAEF0, 16 bytes long.
 Data: < &#165;&#220;&#151;]           > 88 A5 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015D97DC6850, 16 bytes long.
 Data: <`&#165;&#220;&#151;]           > 60 A5 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015D97DC4DC0, 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 0x0000015D97DC67B0, 16 bytes long.
 Data: <8&#165;&#220;&#151;]           > 38 A5 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015D97DC6760, 16 bytes long.
 Data: < &#165;&#220;&#151;]           > 10 A5 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015D97DC6670, 16 bytes long.
 Data: <&#232;&#164;&#220;&#151;]           > E8 A4 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015D97DC65D0, 16 bytes long.
 Data: <&#192;&#164;&#220;&#151;]           > C0 A4 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015D97DC2FB0, 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 0x0000015D97DC6580, 16 bytes long.
 Data: <&#200;&#156;&#220;&#151;]           > C8 9C DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015D97DC4A60, 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 0x0000015D97DC64E0, 16 bytes long.
 Data: <&#160;&#156;&#220;&#151;]           > A0 9C DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015D97DC63F0, 16 bytes long.
 Data: <x&#156;&#220;&#151;]           > 78 9C DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015D97DC63A0, 16 bytes long.
 Data: <P&#156;&#220;&#151;]           > 50 9C DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015D97DC66C0, 16 bytes long.
 Data: <(&#156;&#220;&#151;]           > 28 9C DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015D97DC6120, 16 bytes long.
 Data: < &#156;&#220;&#151;]           > 00 9C DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015D97DC6F30, 16 bytes long.
 Data: <&#216;&#155;&#220;&#151;]           > D8 9B DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015D97DC4280, 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 0x0000015D97DC6350, 16 bytes long.
 Data: <&#176;&#155;&#220;&#151;]           > B0 9B DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015D97DC9BB0, 320 bytes long.
 Data: <Pc&#220;&#151;]    B&#220;&#151;]   > 50 63 DC 97 5D 01 00 00 80 42 DC 97 5D 01 00 00 
{272} normal block at 0x0000015D97DC69E0, 16 bytes long.
 Data: <&#160;&#164;&#220;&#151;]           > A0 A4 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015D97DC6C10, 16 bytes long.
 Data: <x&#164;&#220;&#151;]           > 78 A4 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015D97DC4580, 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 0x0000015D97DC6BC0, 16 bytes long.
 Data: <P&#164;&#220;&#151;]           > 50 A4 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015D97DC49A0, 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 0x0000015D97DC6EE0, 16 bytes long.
 Data: < &#163;&#220;&#151;]           > 98 A3 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015D97DC6490, 16 bytes long.
 Data: <p&#163;&#220;&#151;]           > 70 A3 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015D97DC6E40, 16 bytes long.
 Data: <H&#163;&#220;&#151;]           > 48 A3 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015D97DC6B70, 16 bytes long.
 Data: < &#163;&#220;&#151;]           > 20 A3 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015D97DC6E90, 16 bytes long.
 Data: <&#248;&#162;&#220;&#151;]           > F8 A2 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015D97DC6B20, 16 bytes long.
 Data: <&#208;&#162;&#220;&#151;]           > D0 A2 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015D97DC6300, 16 bytes long.
 Data: <&#208;.&#220;&#151;]           > D0 2E DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015D97DC2ED0, 40 bytes long.
 Data: < c&#220;&#151;]   &#224;&#170;&#224;&#151;]   > 00 63 DC 97 5D 01 00 00 E0 AA E0 97 5D 01 00 00 
{258} normal block at 0x0000015D97DC6AD0, 16 bytes long.
 Data: <&#176;&#162;&#220;&#151;]           > B0 A2 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015D97DC6D50, 16 bytes long.
 Data: < &#162;&#220;&#151;]           > 88 A2 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015D97DC4940, 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 0x0000015D97DC6A80, 16 bytes long.
 Data: <`&#162;&#220;&#151;]           > 60 A2 DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015D97DCA260, 992 bytes long.
 Data: < j&#220;&#151;]   @I&#220;&#151;]   > 80 6A DC 97 5D 01 00 00 40 49 DC 97 5D 01 00 00 
{90} normal block at 0x0000015D97DC4880, 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 0x0000015D97DC60D0, 16 bytes long.
 Data: <@/&#220;&#151;]           > 40 2F DC 97 5D 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000015D97DC2F40, 40 bytes long.
 Data: <&#208;`&#220;&#151;]    H&#220;&#151;]   > D0 60 DC 97 5D 01 00 00 80 48 DC 97 5D 01 00 00 
{67} normal block at 0x0000015D97DC6710, 16 bytes long.
 Data: < &#234; &#217;&#247;           > 80 EA 99 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015D97DC68A0, 16 bytes long.
 Data: <@&#233; &#217;&#247;           > 40 E9 99 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015D97DC6A30, 16 bytes long.
 Data: <&#248;W&#150;&#217;&#247;           > F8 57 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015D97DC6030, 16 bytes long.
 Data: <&#216;W&#150;&#217;&#247;           > D8 57 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015D97DBD370, 16 bytes long.
 Data: <P &#150;&#217;&#247;           > 50 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015D97DBD320, 16 bytes long.
 Data: <0 &#150;&#217;&#247;           > 30 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015D97DBD2D0, 16 bytes long.
 Data: <&#224; &#150;&#217;&#247;           > E0 02 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015D97DBD280, 16 bytes long.
 Data: <  &#150;&#217;&#247;           > 10 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015D97DBD230, 16 bytes long.
 Data: <p &#150;&#217;&#247;           > 70 04 96 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015D97DBD1E0, 16 bytes long.
 Data: < &#192;&#148;&#217;&#247;           > 18 C0 94 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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