Task 38599632

Name MCL1_A20_A04_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND0033_2
Workunit 31554259
Created 8 Apr 2026, 19:40:21 UTC
Sent 8 Apr 2026, 19:40:32 UTC
Report deadline 13 Apr 2026, 19:40:32 UTC
Received 8 Apr 2026, 22:25:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623690
Run time 2 hours 39 min 55 sec
CPU time 2 hours 36 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.83 MB
Peak swap size 6.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:45:47 (148128): wrapper (7.9.26016): starting
15:45:47 (148128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
15:45:48 (148128): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:45:48 (148128): 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 'D:\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 'D:\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
18:24:35 (148128): C:/Windows/system32/cmd.exe exited; CPU time 9388.453125
18:24:35 (148128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 314275455 bytes.
Dumping objects ->
{3835314} normal block at 0x00000294D8465D40, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x00000294DA0412F0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x00000294DA041350, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x00000294DA041170, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x00000294DA0410B0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x00000294D8465C60, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835226} normal block at 0x00000294D845E450, 8 bytes long.
 Data: <  &#146;&#216;&#148;   > 00 00 92 D8 94 02 00 00 
{3833963} normal block at 0x00000294D845DE10, 8 bytes long.
 Data: < M &#218;&#148;   > 00 4D 05 DA 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000294D8451590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000294D8452DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000294D84669F0, 16 bytes long.
 Data: < zF&#216;&#148;           > 08 7A 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000294D8466DB0, 16 bytes long.
 Data: <&#224;yF&#216;&#148;           > E0 79 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000294D84601B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000294D8467440, 16 bytes long.
 Data: <&#184;yF&#216;&#148;           > B8 79 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000294D84673A0, 16 bytes long.
 Data: < yF&#216;&#148;           > 90 79 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000294D8466D60, 16 bytes long.
 Data: <hyF&#216;&#148;           > 68 79 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000294D8466F90, 16 bytes long.
 Data: <@yF&#216;&#148;           > 40 79 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000294D84660C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000294D84672B0, 16 bytes long.
 Data: <&#232;&#190;D&#216;&#148;           > E8 BE 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000294D8460150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000294D8466EF0, 16 bytes long.
 Data: <&#192;&#190;D&#216;&#148;           > C0 BE 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000294D8466AE0, 16 bytes long.
 Data: < &#190;D&#216;&#148;           > 98 BE 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000294D84671C0, 16 bytes long.
 Data: <p&#190;D&#216;&#148;           > 70 BE 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000294D8467080, 16 bytes long.
 Data: <H&#190;D&#216;&#148;           > 48 BE 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000294D8466770, 16 bytes long.
 Data: < &#190;D&#216;&#148;           > 20 BE 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000294D8467170, 16 bytes long.
 Data: <&#248;&#189;D&#216;&#148;           > F8 BD 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000294D8460390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000294D8467260, 16 bytes long.
 Data: <&#208;&#189;D&#216;&#148;           > D0 BD 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000294D844BDD0, 320 bytes long.
 Data: <`rF&#216;&#148;     F&#216;&#148;   > 60 72 46 D8 94 02 00 00 90 03 46 D8 94 02 00 00 
{277} normal block at 0x00000294D8467030, 16 bytes long.
 Data: < yF&#216;&#148;           > 20 79 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000294D8466EA0, 16 bytes long.
 Data: <&#248;xF&#216;&#148;           > F8 78 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000294D8460090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000294D8466D10, 16 bytes long.
 Data: <&#208;xF&#216;&#148;           > D0 78 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000294D8460030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000294D84673F0, 16 bytes long.
 Data: < xF&#216;&#148;           > 18 78 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000294D8467210, 16 bytes long.
 Data: <&#240;wF&#216;&#148;           > F0 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000294D8466720, 16 bytes long.
 Data: <&#200;wF&#216;&#148;           > C8 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000294D8466C20, 16 bytes long.
 Data: <&#160;wF&#216;&#148;           > A0 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000294D8466810, 16 bytes long.
 Data: <xwF&#216;&#148;           > 78 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000294D8466B80, 16 bytes long.
 Data: <PwF&#216;&#148;           > 50 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000294D8467350, 16 bytes long.
 Data: < _F&#216;&#148;           > 00 5F 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000294D8465F00, 40 bytes long.
 Data: <PsF&#216;&#148;   `\F&#216;&#148;   > 50 73 46 D8 94 02 00 00 60 5C 46 D8 94 02 00 00 
{263} normal block at 0x00000294D8467300, 16 bytes long.
 Data: <0wF&#216;&#148;           > 30 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000294D8466BD0, 16 bytes long.
 Data: < wF&#216;&#148;           > 08 77 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000294D845FFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000294D8466C70, 16 bytes long.
 Data: <&#224;vF&#216;&#148;           > E0 76 46 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000294D84676E0, 992 bytes long.
 Data: <plF&#216;&#148;   &#208;&#255;E&#216;&#148;   > 70 6C 46 D8 94 02 00 00 D0 FF 45 D8 94 02 00 00 
{95} normal block at 0x00000294D84604B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000294D845E7C0, 16 bytes long.
 Data: <0&#226;D&#216;&#148;           > 30 E2 44 D8 94 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000294D844E230, 40 bytes long.
 Data: <&#192;&#231;E&#216;&#148;   &#176; F&#216;&#148;   > C0 E7 45 D8 94 02 00 00 B0 04 46 D8 94 02 00 00 
{72} normal block at 0x00000294D845EA90, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 14 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000294D845E4A0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 14 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000294D845DD20, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000294D845DFF0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000294D845E860, 16 bytes long.
 Data: <P   &#247;           > 50 04 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000294D845DCD0, 16 bytes long.
 Data: <0   &#247;           > 30 04 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000294D845E9A0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000294D845DDC0, 16 bytes long.
 Data: <    &#247;           > 10 04 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000294D845E630, 16 bytes long.
 Data: <p   &#247;           > 70 04 11 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000294D845E770, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0F 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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