Task 38600575

Name p38_A03_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND0518_0
Workunit 31555268
Created 9 Apr 2026, 4:50:36 UTC
Sent 9 Apr 2026, 4:50:42 UTC
Report deadline 14 Apr 2026, 4:50:42 UTC
Received 9 Apr 2026, 16:39:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 6 hours 42 min 55 sec
CPU time 6 hours 42 min 55 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 764.82 MB
Peak swap size 24.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:12:00 (32340): wrapper (7.9.26016): starting
12:12:00 (32340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A08_0.pdb
QB_A03_A08_0.xml
QB_A03_A08.inpcrd
QB_A03_A08_input.yaml
QB_A03_A08.pdb
QB_A03_A08.prmtop
QB_A03_A08_sys.xml
run.bat
run.sh
12:12:01 (32340): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:12:01 (32340): 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
18:38:38 (32340): C:/Windows/system32/cmd.exe exited; CPU time 24175.140625
18:38:38 (32340): 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: 335425056 bytes.
Dumping objects ->
{3835550} normal block at 0x00000197E874B910, 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 0x00000197E874B980, 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 0x00000197E8725070, 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 0x00000197E8725230, 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 0x00000197E87251C0, 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 0x00000197EA616120, 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 0x00000197EA62CAE0, 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 0x00000197E871D640, 8 bytes long.
 Data: <  j&#232;&#151;   > 00 00 6A E8 97 01 00 00 
{3834682} normal block at 0x00000197EA62E020, 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 0x00000197E871DF50, 8 bytes long.
 Data: < &#235; &#232;&#151;   > 10 EB 7F E8 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000197E87110B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000197E8712940, 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 0x00000197E8725AB0, 16 bytes long.
 Data: <hkr&#232;&#151;           > 68 6B 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000197E8725E70, 16 bytes long.
 Data: <@kr&#232;&#151;           > 40 6B 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000197E87211E0, 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 0x00000197E8725F10, 16 bytes long.
 Data: < kr&#232;&#151;           > 18 6B 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000197E8726730, 16 bytes long.
 Data: <&#240;jr&#232;&#151;           > F0 6A 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000197E8726640, 16 bytes long.
 Data: <&#200;jr&#232;&#151;           > C8 6A 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000197E8725D30, 16 bytes long.
 Data: <&#160;jr&#232;&#151;           > A0 6A 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000197E87252A0, 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 0x00000197E8725D80, 16 bytes long.
 Data: <8&#183;p&#232;&#151;           > 38 B7 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000197E8721480, 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 0x00000197E8726550, 16 bytes long.
 Data: < &#183;p&#232;&#151;           > 10 B7 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000197E87263C0, 16 bytes long.
 Data: <&#232;&#182;p&#232;&#151;           > E8 B6 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000197E8725B50, 16 bytes long.
 Data: <&#192;&#182;p&#232;&#151;           > C0 B6 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000197E8725920, 16 bytes long.
 Data: < &#182;p&#232;&#151;           > 98 B6 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000197E8725CE0, 16 bytes long.
 Data: <p&#182;p&#232;&#151;           > 70 B6 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000197E8726050, 16 bytes long.
 Data: <H&#182;p&#232;&#151;           > 48 B6 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000197E8721660, 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 0x00000197E8725C40, 16 bytes long.
 Data: < &#182;p&#232;&#151;           > 20 B6 70 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000197E870B620, 320 bytes long.
 Data: <@\r&#232;&#151;   ` r&#232;&#151;   > 40 5C 72 E8 97 01 00 00 60 16 72 E8 97 01 00 00 
{273} normal block at 0x00000197E8725BF0, 16 bytes long.
 Data: < jr&#232;&#151;           > 80 6A 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000197E8725FB0, 16 bytes long.
 Data: <Xjr&#232;&#151;           > 58 6A 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000197E8721780, 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 0x00000197E8725C90, 16 bytes long.
 Data: <0jr&#232;&#151;           > 30 6A 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000197E8720F40, 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 0x00000197E87260F0, 16 bytes long.
 Data: <xir&#232;&#151;           > 78 69 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000197E87259C0, 16 bytes long.
 Data: <Pir&#232;&#151;           > 50 69 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000197E8726190, 16 bytes long.
 Data: <(ir&#232;&#151;           > 28 69 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000197E8726410, 16 bytes long.
 Data: < ir&#232;&#151;           > 00 69 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000197E87258D0, 16 bytes long.
 Data: <&#216;hr&#232;&#151;           > D8 68 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000197E8726370, 16 bytes long.
 Data: <&#176;hr&#232;&#151;           > B0 68 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000197E8726320, 16 bytes long.
 Data: <&#240;Sr&#232;&#151;           > F0 53 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000197E87253F0, 40 bytes long.
 Data: < cr&#232;&#151;    aa&#234;&#151;   > 20 63 72 E8 97 01 00 00 20 61 61 EA 97 01 00 00 
{259} normal block at 0x00000197E8725A60, 16 bytes long.
 Data: < hr&#232;&#151;           > 90 68 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000197E8725BA0, 16 bytes long.
 Data: <hhr&#232;&#151;           > 68 68 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000197E8721840, 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 0x00000197E87262D0, 16 bytes long.
 Data: <@hr&#232;&#151;           > 40 68 72 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000197E8726840, 992 bytes long.
 Data: <&#208;br&#232;&#151;   @ r&#232;&#151;   > D0 62 72 E8 97 01 00 00 40 18 72 E8 97 01 00 00 
{91} normal block at 0x00000197E87216C0, 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 0x00000197E871D230, 16 bytes long.
 Data: <&#208; q&#232;&#151;           > D0 0A 71 E8 97 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000197E8710AD0, 40 bytes long.
 Data: <0&#210;q&#232;&#151;   &#192; r&#232;&#151;   > 30 D2 71 E8 97 01 00 00 C0 16 72 E8 97 01 00 00 
{68} normal block at 0x00000197E871D7D0, 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 0x00000197E871D320, 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 0x00000197E871D2D0, 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 0x00000197E871DCD0, 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 0x00000197E871DBE0, 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 0x00000197E871DFA0, 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 0x00000197E871D5A0, 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 0x00000197E871D8C0, 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 0x00000197E871DAF0, 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 0x00000197E871E180, 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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