Task 38600011

Name MCL1_A14_A29_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND3515_0
Workunit 31554813
Created 8 Apr 2026, 23:14:40 UTC
Sent 8 Apr 2026, 23:14:45 UTC
Report deadline 13 Apr 2026, 23:14:45 UTC
Received 9 Apr 2026, 4:50:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 38 min 2 sec
CPU time 3 hours 38 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 554.70 MB
Peak swap size 24.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:25:07 (28428): wrapper (7.9.26016): starting
03:25:07 (28428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
03:25:08 (28428): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:25:08 (28428): 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\3\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\3\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
06:50:22 (28428): C:/Windows/system32/cmd.exe exited; CPU time 13082.328125
06:50:22 (28428): 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: 168338840 bytes.
Dumping objects ->
{3835550} normal block at 0x000001CEE0ECB9F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001CEE0ECB210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x000001CEE0EA5380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x000001CEE0EA5310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000001CEE0EA5230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x000001CEE2E49A20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001CEE2E5C720, 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) : {3835461} normal block at 0x000001CEE0E9D500, 8 bytes long.
 Data: <  &#161;&#226;&#206;   > 00 00 A1 E2 CE 01 00 00 
{3834682} normal block at 0x000001CEE2E5C5E0, 85 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 0x000001CEE0E9DD70, 8 bytes long.
 Data: <&#176;&#233;&#247;&#224;&#206;   > B0 E9 F7 E0 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CEE0E90BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CEE0E92790, 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 0x000001CEE0EA5E70, 16 bytes long.
 Data: <hk&#234;&#224;&#206;           > 68 6B EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CEE0EA5E20, 16 bytes long.
 Data: <@k&#234;&#224;&#206;           > 40 6B EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CEE0EA0FA0, 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 0x000001CEE0EA6320, 16 bytes long.
 Data: < k&#234;&#224;&#206;           > 18 6B EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CEE0EA5C40, 16 bytes long.
 Data: <&#240;j&#234;&#224;&#206;           > F0 6A EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CEE0EA62D0, 16 bytes long.
 Data: <&#200;j&#234;&#224;&#206;           > C8 6A EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CEE0EA5DD0, 16 bytes long.
 Data: <&#160;j&#234;&#224;&#206;           > A0 6A EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CEE0EA5460, 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 0x000001CEE0EA5F10, 16 bytes long.
 Data: <8&#183;&#232;&#224;&#206;           > 38 B7 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CEE0EA1180, 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 0x000001CEE0EA66E0, 16 bytes long.
 Data: < &#183;&#232;&#224;&#206;           > 10 B7 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CEE0EA5BF0, 16 bytes long.
 Data: <&#232;&#182;&#232;&#224;&#206;           > E8 B6 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CEE0EA63C0, 16 bytes long.
 Data: <&#192;&#182;&#232;&#224;&#206;           > C0 B6 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CEE0EA6550, 16 bytes long.
 Data: < &#182;&#232;&#224;&#206;           > 98 B6 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CEE0EA6730, 16 bytes long.
 Data: <p&#182;&#232;&#224;&#206;           > 70 B6 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CEE0EA6690, 16 bytes long.
 Data: <H&#182;&#232;&#224;&#206;           > 48 B6 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CEE0EA1360, 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 0x000001CEE0EA5D80, 16 bytes long.
 Data: < &#182;&#232;&#224;&#206;           > 20 B6 E8 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CEE0E8B620, 320 bytes long.
 Data: < ]&#234;&#224;&#206;   ` &#234;&#224;&#206;   > 80 5D EA E0 CE 01 00 00 60 13 EA E0 CE 01 00 00 
{273} normal block at 0x000001CEE0EA6230, 16 bytes long.
 Data: < j&#234;&#224;&#206;           > 80 6A EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CEE0EA61E0, 16 bytes long.
 Data: <Xj&#234;&#224;&#206;           > 58 6A EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CEE0EA0EE0, 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 0x000001CEE0EA6410, 16 bytes long.
 Data: <0j&#234;&#224;&#206;           > 30 6A EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CEE0EA10C0, 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 0x000001CEE0EA5C90, 16 bytes long.
 Data: <xi&#234;&#224;&#206;           > 78 69 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CEE0EA5B50, 16 bytes long.
 Data: <Pi&#234;&#224;&#206;           > 50 69 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CEE0EA5B00, 16 bytes long.
 Data: <(i&#234;&#224;&#206;           > 28 69 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CEE0EA5EC0, 16 bytes long.
 Data: < i&#234;&#224;&#206;           > 00 69 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CEE0EA5AB0, 16 bytes long.
 Data: <&#216;h&#234;&#224;&#206;           > D8 68 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CEE0EA5A10, 16 bytes long.
 Data: <&#176;h&#234;&#224;&#206;           > B0 68 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CEE0EA58D0, 16 bytes long.
 Data: <&#208;T&#234;&#224;&#206;           > D0 54 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CEE0EA54D0, 40 bytes long.
 Data: <&#208;X&#234;&#224;&#206;    &#154;&#228;&#226;&#206;   > D0 58 EA E0 CE 01 00 00 20 9A E4 E2 CE 01 00 00 
{259} normal block at 0x000001CEE0EA5D30, 16 bytes long.
 Data: < h&#234;&#224;&#206;           > 90 68 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CEE0EA6280, 16 bytes long.
 Data: <hh&#234;&#224;&#206;           > 68 68 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CEE0EA0E20, 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 0x000001CEE0EA59C0, 16 bytes long.
 Data: <@h&#234;&#224;&#206;           > 40 68 EA E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CEE0EA6840, 992 bytes long.
 Data: <&#192;Y&#234;&#224;&#206;     &#234;&#224;&#206;   > C0 59 EA E0 CE 01 00 00 20 0E EA E0 CE 01 00 00 
{91} normal block at 0x000001CEE0EA1600, 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 0x000001CEE0E9E090, 16 bytes long.
 Data: <&#208; &#233;&#224;&#206;           > D0 0A E9 E0 CE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CEE0E90AD0, 40 bytes long.
 Data: < &#224;&#233;&#224;&#206;     &#234;&#224;&#206;   > 90 E0 E9 E0 CE 01 00 00 00 16 EA E0 CE 01 00 00 
{68} normal block at 0x000001CEE0E9E180, 16 bytes long.
 Data: < &#234;&#162;&#168;&#247;           > 80 EA A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CEE0E9D460, 16 bytes long.
 Data: <@&#233;&#162;&#168;&#247;           > 40 E9 A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CEE0E9D640, 16 bytes long.
 Data: <&#248;W&#159;&#168;&#247;           > F8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CEE0E9D870, 16 bytes long.
 Data: <&#216;W&#159;&#168;&#247;           > D8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CEE0E9D2D0, 16 bytes long.
 Data: <P &#159;&#168;&#247;           > 50 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CEE0E9D8C0, 16 bytes long.
 Data: <0 &#159;&#168;&#247;           > 30 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CEE0E9DF00, 16 bytes long.
 Data: <&#224; &#159;&#168;&#247;           > E0 02 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CEE0E9E0E0, 16 bytes long.
 Data: <  &#159;&#168;&#247;           > 10 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CEE0E9D5A0, 16 bytes long.
 Data: <p &#159;&#168;&#247;           > 70 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CEE0E9DDC0, 16 bytes long.
 Data: < &#192; &#168;&#247;           > 18 C0 9D A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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