Task 38630566

Name MCL1_RE_A20_A16_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND3219_1
Workunit 31579814
Created 25 Apr 2026, 14:27:41 UTC
Sent 25 Apr 2026, 14:27:46 UTC
Report deadline 30 Apr 2026, 14:27:46 UTC
Received 25 Apr 2026, 19:24:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 4 hours 56 min 59 sec
CPU time 5 hours 1 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.73 MB
Peak swap size 12.47 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:32:21 (18420): wrapper (7.9.26016): starting
09:32:21 (18420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
run.bat
run.sh
09:32:23 (18420): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:32:23 (18420): 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 'F:\ProgramData\BOINC\slots\33\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 'F:\ProgramData\BOINC\slots\33\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
14:23:55 (18420): C:/Windows/system32/cmd.exe exited; CPU time 18103.812500
14:23:55 (18420): 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: 267270811 bytes.
Dumping objects ->
{3835191} normal block at 0x000001F42B87CF60, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001F429AE5570, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001F429AE5500, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001F429AE5490, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001F429AE5420, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001F42B8C6BD0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001F429ADDD80, 8 bytes long.
 Data: <  &#251;)&#244;   > 00 00 FB 29 F4 01 00 00 
{3833961} normal block at 0x000001F429ADD600, 8 bytes long.
 Data: <&#160;&#216;&#172;)&#244;   > A0 D8 AC 29 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F429AD17D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F429AD1C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F429AE5EC0, 16 bytes long.
 Data: < l&#174;)&#244;           > 08 6C AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F429AE6500, 16 bytes long.
 Data: <&#224;k&#174;)&#244;           > E0 6B AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F429AE19B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F429AE6280, 16 bytes long.
 Data: <&#184;k&#174;)&#244;           > B8 6B AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F429AE5FB0, 16 bytes long.
 Data: < k&#174;)&#244;           > 90 6B AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F429AE6730, 16 bytes long.
 Data: <hk&#174;)&#244;           > 68 6B AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F429AE5AB0, 16 bytes long.
 Data: <@k&#174;)&#244;           > 40 6B AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F429AE52D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F429AE5C40, 16 bytes long.
 Data: <&#248;&#243;&#172;)&#244;           > F8 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F429AE1170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F429AE6870, 16 bytes long.
 Data: <&#208;&#243;&#172;)&#244;           > D0 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F429AE5BF0, 16 bytes long.
 Data: <&#168;&#243;&#172;)&#244;           > A8 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F429AE6230, 16 bytes long.
 Data: < &#243;&#172;)&#244;           > 80 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F429AE64B0, 16 bytes long.
 Data: <X&#243;&#172;)&#244;           > 58 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F429AE6690, 16 bytes long.
 Data: <0&#243;&#172;)&#244;           > 30 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F429AE6190, 16 bytes long.
 Data: < &#243;&#172;)&#244;           > 08 F3 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F429AE1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F429AE6460, 16 bytes long.
 Data: <&#224;&#242;&#172;)&#244;           > E0 F2 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F429ACF2E0, 320 bytes long.
 Data: <`d&#174;)&#244;   P &#174;)&#244;   > 60 64 AE 29 F4 01 00 00 50 10 AE 29 F4 01 00 00 
{276} normal block at 0x000001F429AE6410, 16 bytes long.
 Data: < k&#174;)&#244;           > 20 6B AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F429AE5E70, 16 bytes long.
 Data: <&#248;j&#174;)&#244;           > F8 6A AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F429AE1AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F429AE5E20, 16 bytes long.
 Data: <&#208;j&#174;)&#244;           > D0 6A AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F429AE1470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F429AE5D30, 16 bytes long.
 Data: < j&#174;)&#244;           > 18 6A AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F429AE6140, 16 bytes long.
 Data: <&#240;i&#174;)&#244;           > F0 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F429AE6640, 16 bytes long.
 Data: <&#200;i&#174;)&#244;           > C8 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F429AE61E0, 16 bytes long.
 Data: <&#160;i&#174;)&#244;           > A0 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F429AE5DD0, 16 bytes long.
 Data: <xi&#174;)&#244;           > 78 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F429AE5CE0, 16 bytes long.
 Data: <Pi&#174;)&#244;           > 50 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F429AE6320, 16 bytes long.
 Data: <&#224;U&#174;)&#244;           > E0 55 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F429AE55E0, 40 bytes long.
 Data: < c&#174;)&#244;   &#208;k&#140;+&#244;   > 20 63 AE 29 F4 01 00 00 D0 6B 8C 2B F4 01 00 00 
{262} normal block at 0x000001F429AE5A60, 16 bytes long.
 Data: <0i&#174;)&#244;           > 30 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F429AE5C90, 16 bytes long.
 Data: < i&#174;)&#244;           > 08 69 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F429AE1B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F429AE62D0, 16 bytes long.
 Data: <&#224;h&#174;)&#244;           > E0 68 AE 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F429AE68E0, 992 bytes long.
 Data: <&#208;b&#174;)&#244;     &#174;)&#244;   > D0 62 AE 29 F4 01 00 00 90 1B AE 29 F4 01 00 00 
{94} normal block at 0x000001F429AE0F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F429ADDC90, 16 bytes long.
 Data: < &#230;&#172;)&#244;           > 20 E6 AC 29 F4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F429ACE620, 40 bytes long.
 Data: < &#220;&#173;)&#244;     &#174;)&#244;   > 90 DC AD 29 F4 01 00 00 90 0F AE 29 F4 01 00 00 
{71} normal block at 0x000001F429ADD9C0, 16 bytes long.
 Data: < &#234;&#155;&#140;&#246;           > 80 EA 9B 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F429ADE0A0, 16 bytes long.
 Data: <@&#233;&#155;&#140;&#246;           > 40 E9 9B 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F429ADD970, 16 bytes long.
 Data: <&#248;W &#140;&#246;           > F8 57 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F429ADD920, 16 bytes long.
 Data: <&#216;W &#140;&#246;           > D8 57 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F429ADD8D0, 16 bytes long.
 Data: <P  &#140;&#246;           > 50 04 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F429ADD2E0, 16 bytes long.
 Data: <0  &#140;&#246;           > 30 04 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F429ADD880, 16 bytes long.
 Data: <&#224;  &#140;&#246;           > E0 02 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F429ADDC40, 16 bytes long.
 Data: <   &#140;&#246;           > 10 04 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F429ADD830, 16 bytes long.
 Data: <p  &#140;&#246;           > 70 04 98 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F429ADE230, 16 bytes long.
 Data: < &#192;&#150;&#140;&#246;           > 18 C0 96 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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