Task 38602122

Name MCL1_A24_A32_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7503_0
Workunit 31556585
Created 9 Apr 2026, 21:38:35 UTC
Sent 9 Apr 2026, 21:38:46 UTC
Report deadline 14 Apr 2026, 21:38:46 UTC
Received 10 Apr 2026, 0:48:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 9 min 15 sec
CPU time 3 hours 10 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.22 MB
Peak swap size 6.51 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:40:08 (15468): wrapper (7.9.26016): starting
23:40:08 (15468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
23:40:09 (15468): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:09 (15468): 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
02:47:33 (15468): C:/Windows/system32/cmd.exe exited; CPU time 11411.531250
02:47:33 (15468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 138581599 bytes.
Dumping objects ->
{3835319} normal block at 0x000001EC884B4760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000001EC884B46F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x000001EC884B4DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x000001EC884B4BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001EC884B4AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x000001EC8A1450A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835231} normal block at 0x000001EC884AD150, 8 bytes long.
 Data: <    &#236;   > 00 00 90 88 EC 01 00 00 
{3833957} normal block at 0x000001EC884AD650, 8 bytes long.
 Data: < &#213;I &#236;   > 90 D5 49 88 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EC884A1210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EC884A1890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EC884B53F0, 16 bytes long.
 Data: <&#232;eK &#236;           > E8 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC884B5BC0, 16 bytes long.
 Data: <&#192;eK &#236;           > C0 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EC884B12B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EC884B5B70, 16 bytes long.
 Data: < eK &#236;           > 98 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC884B5DF0, 16 bytes long.
 Data: <peK &#236;           > 70 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC884B5A30, 16 bytes long.
 Data: <HeK &#236;           > 48 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC884B6200, 16 bytes long.
 Data: < eK &#236;           > 20 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC884B4C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EC884B53A0, 16 bytes long.
 Data: < &#235;I &#236;           > 18 EB 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC884B0DD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EC884B5760, 16 bytes long.
 Data: <&#240;&#234;I &#236;           > F0 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EC884B5710, 16 bytes long.
 Data: <&#200;&#234;I &#236;           > C8 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC884B5620, 16 bytes long.
 Data: <&#160;&#234;I &#236;           > A0 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC884B5350, 16 bytes long.
 Data: <x&#234;I &#236;           > 78 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC884B59E0, 16 bytes long.
 Data: <P&#234;I &#236;           > 50 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC884B55D0, 16 bytes long.
 Data: <(&#234;I &#236;           > 28 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC884B1250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EC884B57B0, 16 bytes long.
 Data: < &#234;I &#236;           > 00 EA 49 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC8849EA00, 320 bytes long.
 Data: <&#176;WK &#236;   P K &#236;   > B0 57 4B 88 EC 01 00 00 50 12 4B 88 EC 01 00 00 
{274} normal block at 0x000001EC884B6110, 16 bytes long.
 Data: < eK &#236;           > 00 65 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC884B58A0, 16 bytes long.
 Data: <&#216;dK &#236;           > D8 64 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC884B11F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EC884B5C60, 16 bytes long.
 Data: <&#176;dK &#236;           > B0 64 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC884B0EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EC884B5DA0, 16 bytes long.
 Data: <&#248;cK &#236;           > F8 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC884B6070, 16 bytes long.
 Data: <&#208;cK &#236;           > D0 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC884B54E0, 16 bytes long.
 Data: <&#168;cK &#236;           > A8 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC884B5E40, 16 bytes long.
 Data: < cK &#236;           > 80 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC884B5CB0, 16 bytes long.
 Data: <XcK &#236;           > 58 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC884B5AD0, 16 bytes long.
 Data: <0cK &#236;           > 30 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC884B5530, 16 bytes long.
 Data: <&#160;LK &#236;           > A0 4C 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC884B4CA0, 40 bytes long.
 Data: <0UK &#236;   &#160;P &#138;&#236;   > 30 55 4B 88 EC 01 00 00 A0 50 14 8A EC 01 00 00 
{260} normal block at 0x000001EC884B60C0, 16 bytes long.
 Data: < cK &#236;           > 10 63 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC884B5B20, 16 bytes long.
 Data: <&#232;bK &#236;           > E8 62 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC884B1610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EC884B6160, 16 bytes long.
 Data: <&#192;bK &#236;           > C0 62 4B 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC884B62C0, 992 bytes long.
 Data: <`aK &#236;     K &#236;   > 60 61 4B 88 EC 01 00 00 10 16 4B 88 EC 01 00 00 
{92} normal block at 0x000001EC884B1130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EC884AD100, 16 bytes long.
 Data: <  J &#236;           > 80 01 4A 88 EC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EC884A0180, 40 bytes long.
 Data: < &#209;J &#236;   0 K &#236;   > 00 D1 4A 88 EC 01 00 00 30 11 4B 88 EC 01 00 00 
{69} normal block at 0x000001EC884AD9C0, 16 bytes long.
 Data: < &#234;&#242;&#165;&#247;           > 80 EA F2 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EC884AD740, 16 bytes long.
 Data: <@&#233;&#242;&#165;&#247;           > 40 E9 F2 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EC884AD920, 16 bytes long.
 Data: <&#248;W&#239;&#165;&#247;           > F8 57 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC884AD600, 16 bytes long.
 Data: <&#216;W&#239;&#165;&#247;           > D8 57 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC884ADE20, 16 bytes long.
 Data: <P &#239;&#165;&#247;           > 50 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC884ADA60, 16 bytes long.
 Data: <0 &#239;&#165;&#247;           > 30 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC884ACF70, 16 bytes long.
 Data: <&#224; &#239;&#165;&#247;           > E0 02 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC884AD4C0, 16 bytes long.
 Data: <  &#239;&#165;&#247;           > 10 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC884AD330, 16 bytes long.
 Data: <p &#239;&#165;&#247;           > 70 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC884AD380, 16 bytes long.
 Data: < &#192;&#237;&#165;&#247;           > 18 C0 ED A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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