Task 38603180

Name MCL1_A41_A16_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND1098_2
Workunit 31556731
Created 10 Apr 2026, 13:24:52 UTC
Sent 10 Apr 2026, 13:24:56 UTC
Report deadline 15 Apr 2026, 13:24:56 UTC
Received 11 Apr 2026, 17:50:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 5 hours 22 min 43 sec
CPU time 4 hours 55 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 440.48 MB
Peak swap size 4.92 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:29:21 (21616): wrapper (7.9.26016): starting
05:29:21 (21616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
05:29:22 (21616): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:29:22 (21616): 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\19\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\19\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
10:49:23 (21616): C:/Windows/system32/cmd.exe exited; CPU time 17750.859375
10:49:23 (21616): 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: 280447415 bytes.
Dumping objects ->
{3835215} normal block at 0x00000271F467C070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000271F467C8C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000271F467C930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x00000271F467CE00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x00000271F467CA10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x00000271F471CF00, 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) : {3835127} normal block at 0x00000271F2BBE980, 8 bytes long.
 Data: <  &#183;&#242;q   > 00 00 B7 F2 71 02 00 00 
{3833943} normal block at 0x00000271F2BBEE30, 8 bytes long.
 Data: <0&#208;g&#244;q   > 30 D0 67 F4 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000271F2BC0920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000271F2BA6000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000271F2BB6600, 16 bytes long.
 Data: < .&#188;&#242;q           > 18 2E BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271F2BB7050, 16 bytes long.
 Data: <&#240;-&#188;&#242;q           > F0 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000271F2BBAEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000271F2BB6D30, 16 bytes long.
 Data: <&#200;-&#188;&#242;q           > C8 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271F2BB6560, 16 bytes long.
 Data: <&#160;-&#188;&#242;q           > A0 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271F2BB6CE0, 16 bytes long.
 Data: <x-&#188;&#242;q           > 78 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271F2BB7000, 16 bytes long.
 Data: <P-&#188;&#242;q           > 50 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000271F2BBCBD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000271F2BB65B0, 16 bytes long.
 Data: < _&#186;&#242;q           > 98 5F BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000271F2BBBC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000271F2BB6FB0, 16 bytes long.
 Data: <p_&#186;&#242;q           > 70 5F BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000271F2BB6AB0, 16 bytes long.
 Data: <H_&#186;&#242;q           > 48 5F BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271F2BB6A60, 16 bytes long.
 Data: < _&#186;&#242;q           > 20 5F BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000271F2BB69C0, 16 bytes long.
 Data: <&#248;^&#186;&#242;q           > F8 5E BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271F2BBEB60, 16 bytes long.
 Data: <&#208;^&#186;&#242;q           > D0 5E BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271F2BBEB10, 16 bytes long.
 Data: <&#168;^&#186;&#242;q           > A8 5E BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271F2BBAE80, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x00000271F2BBEA70, 16 bytes long.
 Data: < ^&#186;&#242;q           > 80 5E BA F2 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271F2BA5E80, 320 bytes long.
 Data: <p&#234;&#187;&#242;q    &#174;&#187;&#242;q   > 70 EA BB F2 71 02 00 00 80 AE BB F2 71 02 00 00 
{267} normal block at 0x00000271F2BBE8E0, 16 bytes long.
 Data: <0-&#188;&#242;q           > 30 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271F2BBEA20, 16 bytes long.
 Data: < -&#188;&#242;q           > 08 2D BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000271F2BBAF40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000271F2BBEFC0, 16 bytes long.
 Data: <&#224;,&#188;&#242;q           > E0 2C BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271F2BBAFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000271F2BBE890, 16 bytes long.
 Data: <(,&#188;&#242;q           > 28 2C BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000271F2BBEDE0, 16 bytes long.
 Data: < ,&#188;&#242;q           > 00 2C BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271F2BBE9D0, 16 bytes long.
 Data: <&#216;+&#188;&#242;q           > D8 2B BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000271F2BBEF70, 16 bytes long.
 Data: <&#176;+&#188;&#242;q           > B0 2B BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000271F2BBE930, 16 bytes long.
 Data: < +&#188;&#242;q           > 88 2B BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000271F2BBEED0, 16 bytes long.
 Data: <`+&#188;&#242;q           > 60 2B BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000271F2BBECF0, 16 bytes long.
 Data: < &#205;&#187;&#242;q           > 20 CD BB F2 71 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000271F2BBCD20, 40 bytes long.
 Data: <&#240;&#236;&#187;&#242;q    &#207;q&#244;q   > F0 EC BB F2 71 02 00 00 00 CF 71 F4 71 02 00 00 
{253} normal block at 0x00000271F2BBED90, 16 bytes long.
 Data: <@+&#188;&#242;q           > 40 2B BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000271F2BBEE80, 16 bytes long.
 Data: < +&#188;&#242;q           > 18 2B BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000271F2BBB060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000271F2BBEF20, 16 bytes long.
 Data: <&#240;*&#188;&#242;q           > F0 2A BC F2 71 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000271F2BC2AF0, 992 bytes long.
 Data: < &#239;&#187;&#242;q   `&#176;&#187;&#242;q   > 20 EF BB F2 71 02 00 00 60 B0 BB F2 71 02 00 00 
{85} normal block at 0x00000271F2BBB720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000271F2BB6F10, 16 bytes long.
 Data: < &#205;&#187;&#242;q           > 90 CD BB F2 71 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000271F2BBCD90, 40 bytes long.
 Data: < o&#187;&#242;q    &#183;&#187;&#242;q   > 10 6F BB F2 71 02 00 00 20 B7 BB F2 71 02 00 00 
{62} normal block at 0x00000271F2BB6880, 16 bytes long.
 Data: < &#234;M &#246;           > 80 EA 4D 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000271F2BB64C0, 16 bytes long.
 Data: <@&#233;M &#246;           > 40 E9 4D 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000271F2BB6BA0, 16 bytes long.
 Data: <&#248;WJ &#246;           > F8 57 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000271F2BB6C90, 16 bytes long.
 Data: <&#216;WJ &#246;           > D8 57 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000271F2BB6A10, 16 bytes long.
 Data: <P J &#246;           > 50 04 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000271F2BB6E70, 16 bytes long.
 Data: <0 J &#246;           > 30 04 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000271F2BB67E0, 16 bytes long.
 Data: <&#224; J &#246;           > E0 02 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000271F2BB6830, 16 bytes long.
 Data: <  J &#246;           > 10 04 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000271F2BB6B00, 16 bytes long.
 Data: <p J &#246;           > 70 04 4A 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000271F2BB63D0, 16 bytes long.
 Data: < &#192;H &#246;           > 18 C0 48 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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