Task 38603362

Name p38_A04_A14_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND6584_4
Workunit 31556920
Created 10 Apr 2026, 17:06:43 UTC
Sent 10 Apr 2026, 17:06:48 UTC
Report deadline 15 Apr 2026, 17:06:48 UTC
Received 11 Apr 2026, 6:18:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 7 hours 9 min 3 sec
CPU time 7 hours 9 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.11 MB
Peak swap size 12.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:52:10 (2688): wrapper (7.9.26016): starting
17:52:10 (2688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
17:52:11 (2688): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:52:11 (2688): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:56:02 (2688): C:/Windows/system32/cmd.exe exited; CPU time 25743.406250
00:56:02 (2688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 309195843 bytes.
Dumping objects ->
{3835566} normal block at 0x00000141FEA63F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000141FEA63CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000141FEA63E30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x00000141FEA64140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000141FEA63EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x00000141FF3E51F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000141FF444BE0, 235 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) : {3835477} normal block at 0x00000141FEA5D720, 8 bytes long.
 Data: <  &#241;&#254;A   > 00 00 F1 FE 41 01 00 00 
{3834701} normal block at 0x00000141FEA4BAF0, 235 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 0x00000141FEA5DA90, 8 bytes long.
 Data: <&#176;&#216;?&#255;A   > B0 D8 3F FF 41 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000141FEA50910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000141FEA51D60, 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 0x00000141FEA64CA0, 16 bytes long.
 Data: <x_&#166;&#254;A           > 78 5F A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000141FEA64890, 16 bytes long.
 Data: <P_&#166;&#254;A           > 50 5F A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000141FEA61210, 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 0x00000141FEA651F0, 16 bytes long.
 Data: <(_&#166;&#254;A           > 28 5F A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000141FEA648E0, 16 bytes long.
 Data: < _&#166;&#254;A           > 00 5F A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000141FEA64A70, 16 bytes long.
 Data: <&#216;^&#166;&#254;A           > D8 5E A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000141FEA651A0, 16 bytes long.
 Data: <&#176;^&#166;&#254;A           > B0 5E A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000141FEA4DA50, 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 0x00000141FEA64E80, 16 bytes long.
 Data: <x&#240;&#164;&#254;A           > 78 F0 A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000141FEA61390, 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 0x00000141FEA657E0, 16 bytes long.
 Data: <P&#240;&#164;&#254;A           > 50 F0 A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000141FEA65380, 16 bytes long.
 Data: <(&#240;&#164;&#254;A           > 28 F0 A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000141FEA64F70, 16 bytes long.
 Data: < &#240;&#164;&#254;A           > 00 F0 A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000141FEA64E30, 16 bytes long.
 Data: <&#216;&#239;&#164;&#254;A           > D8 EF A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000141FEA65740, 16 bytes long.
 Data: <&#176;&#239;&#164;&#254;A           > B0 EF A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000141FEA64F20, 16 bytes long.
 Data: < &#239;&#164;&#254;A           > 88 EF A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000141FEA611B0, 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 0x00000141FEA65560, 16 bytes long.
 Data: <`&#239;&#164;&#254;A           > 60 EF A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000141FEA4EF60, 320 bytes long.
 Data: <`U&#166;&#254;A   &#176; &#166;&#254;A   > 60 55 A6 FE 41 01 00 00 B0 11 A6 FE 41 01 00 00 
{272} normal block at 0x00000141FEA65150, 16 bytes long.
 Data: < ^&#166;&#254;A           > 90 5E A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000141FEA65240, 16 bytes long.
 Data: <h^&#166;&#254;A           > 68 5E A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000141FEA60C70, 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 0x00000141FEA656F0, 16 bytes long.
 Data: <@^&#166;&#254;A           > 40 5E A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000141FEA61150, 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 0x00000141FEA64C00, 16 bytes long.
 Data: < ]&#166;&#254;A           > 88 5D A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000141FEA65060, 16 bytes long.
 Data: <`]&#166;&#254;A           > 60 5D A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000141FEA65290, 16 bytes long.
 Data: <8]&#166;&#254;A           > 38 5D A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000141FEA650B0, 16 bytes long.
 Data: < ]&#166;&#254;A           > 10 5D A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000141FEA65010, 16 bytes long.
 Data: <&#232;\&#166;&#254;A           > E8 5C A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000141FEA65100, 16 bytes long.
 Data: <&#192;\&#166;&#254;A           > C0 5C A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000141FEA64ED0, 16 bytes long.
 Data: < &#196;&#164;&#254;A           > 20 C4 A4 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000141FEA4C420, 40 bytes long.
 Data: <&#208;N&#166;&#254;A   &#240;Q>&#255;A   > D0 4E A6 FE 41 01 00 00 F0 51 3E FF 41 01 00 00 
{258} normal block at 0x00000141FEA652E0, 16 bytes long.
 Data: <&#160;\&#166;&#254;A           > A0 5C A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000141FEA64DE0, 16 bytes long.
 Data: <x\&#166;&#254;A           > 78 5C A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000141FEA60F10, 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 0x00000141FEA64BB0, 16 bytes long.
 Data: <P\&#166;&#254;A           > 50 5C A6 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000141FEA65C50, 992 bytes long.
 Data: <&#176;K&#166;&#254;A     &#166;&#254;A   > B0 4B A6 FE 41 01 00 00 10 0F A6 FE 41 01 00 00 
{90} normal block at 0x00000141FEA60D30, 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 0x00000141FEA5DD60, 16 bytes long.
 Data: <&#208;W&#165;&#254;A           > D0 57 A5 FE 41 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000141FEA557D0, 40 bytes long.
 Data: <`&#221;&#165;&#254;A   0 &#166;&#254;A   > 60 DD A5 FE 41 01 00 00 30 0D A6 FE 41 01 00 00 
{67} normal block at 0x00000141FEA5DBD0, 16 bytes long.
 Data: < &#234;&#180;&#217;&#247;           > 80 EA B4 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000141FEA5DD10, 16 bytes long.
 Data: <@&#233;&#180;&#217;&#247;           > 40 E9 B4 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000141FEA5D310, 16 bytes long.
 Data: <&#248;W&#177;&#217;&#247;           > F8 57 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000141FEA5D9F0, 16 bytes long.
 Data: <&#216;W&#177;&#217;&#247;           > D8 57 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000141FEA5D3B0, 16 bytes long.
 Data: <P &#177;&#217;&#247;           > 50 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000141FEA5DCC0, 16 bytes long.
 Data: <0 &#177;&#217;&#247;           > 30 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000141FEA5DB80, 16 bytes long.
 Data: <&#224; &#177;&#217;&#247;           > E0 02 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000141FEA5D4A0, 16 bytes long.
 Data: <  &#177;&#217;&#247;           > 10 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000141FEA5D900, 16 bytes long.
 Data: <p &#177;&#217;&#247;           > 70 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000141FEA5D680, 16 bytes long.
 Data: < &#192;&#175;&#217;&#247;           > 18 C0 AF D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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