Task 38603383

Name MCL1_A06_A04_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND1050_0
Workunit 31557654
Created 10 Apr 2026, 17:25:59 UTC
Sent 10 Apr 2026, 17:26:03 UTC
Report deadline 15 Apr 2026, 17:26:03 UTC
Received 10 Apr 2026, 22:12:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629186
Run time 2 hours 37 min 51 sec
CPU time 2 hours 26 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,246.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.79 MB
Peak swap size 6.56 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:27:17 (22996): wrapper (7.9.26016): starting
10:27:17 (22996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
10:27:18 (22996): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:27:18 (22996): 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
13:04:33 (22996): C:/Windows/system32/cmd.exe exited; CPU time 8785.718750
13:04:33 (22996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 144431097 bytes.
Dumping objects ->
{3835573} normal block at 0x0000016409A16BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x0000016409A16C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000016409A16B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835540} normal block at 0x0000016409A16AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x0000016409A16DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835498} normal block at 0x000001640B748BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001640B760CB0, 104 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) : {3835484} normal block at 0x0000016409A0D590, 8 bytes long.
 Data: <  &#234;	d   > 00 00 EA 09 64 01 00 00 
{3834698} normal block at 0x000001640B7609F0, 104 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 0x0000016409A0DF90, 8 bytes long.
 Data: <@w&#174;	d   > 40 77 AE 09 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000016409A01680, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016409A01BA0, 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 0x0000016409A176B0, 16 bytes long.
 Data: <H&#132;&#161;	d           > 48 84 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016409A17390, 16 bytes long.
 Data: < &#132;&#161;	d           > 20 84 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016409A11500, 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 0x0000016409A17980, 16 bytes long.
 Data: <&#248;&#131;&#161;	d           > F8 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016409A17AC0, 16 bytes long.
 Data: <&#208;&#131;&#161;	d           > D0 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016409A17340, 16 bytes long.
 Data: <&#168;&#131;&#161;	d           > A8 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016409A172F0, 16 bytes long.
 Data: < &#131;&#161;	d           > 80 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016409A16F00, 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 0x0000016409A17660, 16 bytes long.
 Data: < 	&#161;	d           > 08 09 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016409A11800, 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 0x0000016409A17D40, 16 bytes long.
 Data: <&#224; &#161;	d           > E0 08 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016409A18060, 16 bytes long.
 Data: <&#184; &#161;	d           > B8 08 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016409A18010, 16 bytes long.
 Data: <  &#161;	d           > 90 08 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016409A178E0, 16 bytes long.
 Data: <h &#161;	d           > 68 08 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016409A17610, 16 bytes long.
 Data: <@ &#161;	d           > 40 08 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016409A17200, 16 bytes long.
 Data: <  &#161;	d           > 18 08 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016409A10B40, 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 0x0000016409A17250, 16 bytes long.
 Data: <&#240; &#161;	d           > F0 07 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016409A107F0, 320 bytes long.
 Data: <Pr&#161;	d   @ &#161;	d   > 50 72 A1 09 64 01 00 00 40 0B A1 09 64 01 00 00 
{273} normal block at 0x0000016409A17ED0, 16 bytes long.
 Data: <`&#131;&#161;	d           > 60 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016409A17E80, 16 bytes long.
 Data: <8&#131;&#161;	d           > 38 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016409A113E0, 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 0x0000016409A172A0, 16 bytes long.
 Data: < &#131;&#161;	d           > 10 83 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016409A10F00, 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 0x0000016409A17480, 16 bytes long.
 Data: <X&#130;&#161;	d           > 58 82 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016409A17750, 16 bytes long.
 Data: <0&#130;&#161;	d           > 30 82 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016409A175C0, 16 bytes long.
 Data: < &#130;&#161;	d           > 08 82 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016409A17A70, 16 bytes long.
 Data: <&#224; &#161;	d           > E0 81 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016409A180B0, 16 bytes long.
 Data: <&#184; &#161;	d           > B8 81 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016409A174D0, 16 bytes long.
 Data: <  &#161;	d           > 90 81 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016409A17700, 16 bytes long.
 Data: < n&#161;	d           > 90 6E A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016409A16E90, 40 bytes long.
 Data: < w&#161;	d   &#176;&#139;t d   > 00 77 A1 09 64 01 00 00 B0 8B 74 0B 64 01 00 00 
{259} normal block at 0x0000016409A177A0, 16 bytes long.
 Data: <p &#161;	d           > 70 81 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016409A171B0, 16 bytes long.
 Data: <H &#161;	d           > 48 81 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016409A10AE0, 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 0x0000016409A17160, 16 bytes long.
 Data: <  &#161;	d           > 20 81 A1 09 64 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000016409A18120, 992 bytes long.
 Data: <`q&#161;	d   &#224; &#161;	d   > 60 71 A1 09 64 01 00 00 E0 0A A1 09 64 01 00 00 
{91} normal block at 0x0000016409A11080, 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 0x0000016409A0D540, 16 bytes long.
 Data: < &#238;&#159;	d           > 90 EE 9F 09 64 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000164099FEE90, 40 bytes long.
 Data: <@&#213;&#160;	d     &#161;	d   > 40 D5 A0 09 64 01 00 00 80 10 A1 09 64 01 00 00 
{68} normal block at 0x0000016409A0DE50, 16 bytes long.
 Data: < &#234;&#155;&#177;&#246;           > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016409A0DC70, 16 bytes long.
 Data: <@&#233;&#155;&#177;&#246;           > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016409A0D4A0, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016409A0DDB0, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016409A0DB80, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016409A0D8B0, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016409A0DD10, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016409A0DE00, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016409A0D6D0, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016409A0D3B0, 16 bytes long.
 Data: < &#192;&#150;&#177;&#246;           > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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