Task 38598595

Name MCL1_A19_A25_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND3411_1
Workunit 31553718
Created 8 Apr 2026, 10:34:03 UTC
Sent 8 Apr 2026, 10:34:19 UTC
Report deadline 13 Apr 2026, 10:34:19 UTC
Received 8 Apr 2026, 13:20:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 2 hours 45 min 25 sec
CPU time 2 hours 45 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.01 MB
Peak swap size 18.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:52:47 (8048): wrapper (7.9.26016): starting
17:52:47 (8048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
17:52:48 (8048): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:48 (8048): 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\4\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\4\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
20:20:33 (8048): C:/Windows/system32/cmd.exe exited; CPU time 9925.906250
20:20:33 (8048): 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: 116009727 bytes.
Dumping objects ->
{3835337} normal block at 0x0000014749A063D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x0000014749A05B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000014749A05D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x0000014749A06520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000014749A05F70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001474B82B430, 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) : {3835249} normal block at 0x00000147499D7030, 8 bytes long.
 Data: <  &#147;IG   > 00 00 93 49 47 01 00 00 
{3833957} normal block at 0x00000147499D6FE0, 8 bytes long.
 Data: <&#192;&#228; IG   > C0 E4 9D 49 47 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000147499E1410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000147499CCE00, 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 0x00000147499E2B80, 16 bytes long.
 Data: <H6&#158;IG           > 48 36 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000147499E3080, 16 bytes long.
 Data: < 6&#158;IG           > 20 36 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000147499DBCD0, 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 0x00000147499E2D10, 16 bytes long.
 Data: <&#248;5&#158;IG           > F8 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000147499E2CC0, 16 bytes long.
 Data: <&#208;5&#158;IG           > D0 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000147499E2630, 16 bytes long.
 Data: <&#168;5&#158;IG           > A8 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000147499E2590, 16 bytes long.
 Data: < 5&#158;IG           > 80 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000147499DCFD0, 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 0x00000147499E2B30, 16 bytes long.
 Data: <&#184;&#172;&#156;IG           > B8 AC 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000147499DB910, 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 0x00000147499E2900, 16 bytes long.
 Data: < &#172;&#156;IG           > 90 AC 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000147499E2C20, 16 bytes long.
 Data: <h&#172;&#156;IG           > 68 AC 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000147499E31C0, 16 bytes long.
 Data: <@&#172;&#156;IG           > 40 AC 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000147499E2C70, 16 bytes long.
 Data: < &#172;&#156;IG           > 18 AC 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000147499E2FE0, 16 bytes long.
 Data: <&#240;&#171;&#156;IG           > F0 AB 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000147499E2EF0, 16 bytes long.
 Data: <&#200;&#171;&#156;IG           > C8 AB 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000147499DBC70, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{276} normal block at 0x00000147499E2F90, 16 bytes long.
 Data: <&#160;&#171;&#156;IG           > A0 AB 9C 49 47 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000147499CABA0, 320 bytes long.
 Data: < /&#158;IG   p&#188; IG   > 90 2F 9E 49 47 01 00 00 70 BC 9D 49 47 01 00 00 
{274} normal block at 0x00000147499E26D0, 16 bytes long.
 Data: <`5&#158;IG           > 60 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000147499E2AE0, 16 bytes long.
 Data: <85&#158;IG           > 38 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000147499DB190, 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 0x00000147499E28B0, 16 bytes long.
 Data: < 5&#158;IG           > 10 35 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000147499DB970, 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 0x00000147499E3170, 16 bytes long.
 Data: <X4&#158;IG           > 58 34 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000147499E2860, 16 bytes long.
 Data: <04&#158;IG           > 30 34 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000147499E24F0, 16 bytes long.
 Data: < 4&#158;IG           > 08 34 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000147499E2EA0, 16 bytes long.
 Data: <&#224;3&#158;IG           > E0 33 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000147499E2680, 16 bytes long.
 Data: <&#184;3&#158;IG           > B8 33 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000147499E2DB0, 16 bytes long.
 Data: < 3&#158;IG           > 90 33 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000147499E25E0, 16 bytes long.
 Data: < &#209; IG           > 20 D1 9D 49 47 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000147499DD120, 40 bytes long.
 Data: <&#224;%&#158;IG   0&#180;&#130;KG   > E0 25 9E 49 47 01 00 00 30 B4 82 4B 47 01 00 00 
{260} normal block at 0x00000147499E2BD0, 16 bytes long.
 Data: <p3&#158;IG           > 70 33 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000147499E2810, 16 bytes long.
 Data: <H3&#158;IG           > 48 33 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000147499DB430, 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 0x00000147499E3210, 16 bytes long.
 Data: < 3&#158;IG           > 20 33 9E 49 47 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000147499E3320, 992 bytes long.
 Data: < 2&#158;IG   0&#180; IG   > 10 32 9E 49 47 01 00 00 30 B4 9D 49 47 01 00 00 
{92} normal block at 0x00000147499DBA90, 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 0x00000147499D6680, 16 bytes long.
 Data: <P&#211; IG           > 50 D3 9D 49 47 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000147499DD350, 40 bytes long.
 Data: < f IG    &#186; IG   > 80 66 9D 49 47 01 00 00 90 BA 9D 49 47 01 00 00 
{69} normal block at 0x00000147499D6810, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000147499D6360, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000147499D6BD0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000147499D6900, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000147499D7120, 16 bytes long.
 Data: <P   &#246;           > 50 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000147499D6AE0, 16 bytes long.
 Data: <0   &#246;           > 30 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000147499D6A90, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000147499D6630, 16 bytes long.
 Data: <    &#246;           > 10 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000147499D6B30, 16 bytes long.
 Data: <p   &#246;           > 70 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000147499D6F40, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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