Task 38600738

Name MCL1_A30_A15_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND2209_1
Workunit 31555401
Created 9 Apr 2026, 6:37:18 UTC
Sent 9 Apr 2026, 6:37:21 UTC
Report deadline 14 Apr 2026, 6:37:21 UTC
Received 9 Apr 2026, 8:43:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 2 hours 6 min 18 sec
CPU time 2 hours 7 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.19 MB
Peak swap size 12.71 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:38:01 (299072): wrapper (7.9.26016): starting
01:38:01 (299072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
01:38:02 (299072): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:38:02 (299072): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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
03:42:54 (299072): C:/Windows/system32/cmd.exe exited; CPU time 7669.859375
03:42:54 (299072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 208295167 bytes.
Dumping objects ->
{3835626} normal block at 0x000001E4ED1B14B0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x000001E4ED2F9180, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x000001E4ED2FA140, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x000001E4ED2F9840, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x000001E4ED1B1590, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x000001E4ED1B17C0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x000001E4EB64C150, 180 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) : {3835537} normal block at 0x000001E4EB56A520, 8 bytes long.
 Data: <  P&#235;&#228;   > 00 00 50 EB E4 01 00 00 
{3834754} normal block at 0x000001E4EB64C420, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x000001E4EB56AED0, 8 bytes long.
 Data: <pk0&#237;&#228;   > 70 6B 30 ED E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001E4EB5628A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001E4EB563720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x000001E4EB5788E0, 16 bytes long.
 Data: <(&#145;W&#235;&#228;           > 28 91 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001E4EB578610, 16 bytes long.
 Data: < &#145;W&#235;&#228;           > 00 91 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001E4EB5718E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x000001E4EB578250, 16 bytes long.
 Data: <&#216; W&#235;&#228;           > D8 90 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001E4EB578200, 16 bytes long.
 Data: <&#176; W&#235;&#228;           > B0 90 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001E4EB5783E0, 16 bytes long.
 Data: <  W&#235;&#228;           > 88 90 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001E4EB5781B0, 16 bytes long.
 Data: <` W&#235;&#228;           > 60 90 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001E4EB573100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x000001E4EB578CF0, 16 bytes long.
 Data: <H V&#235;&#228;           > 48 14 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E4EB571820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x000001E4EB578430, 16 bytes long.
 Data: <  V&#235;&#228;           > 20 14 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E4EB578070, 16 bytes long.
 Data: <&#248; V&#235;&#228;           > F8 13 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E4EB578570, 16 bytes long.
 Data: <&#208; V&#235;&#228;           > D0 13 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E4EB578520, 16 bytes long.
 Data: <&#168; V&#235;&#228;           > A8 13 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E4EB578750, 16 bytes long.
 Data: <  V&#235;&#228;           > 80 13 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E4EB578160, 16 bytes long.
 Data: <X V&#235;&#228;           > 58 13 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E4EB571B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x000001E4EB578390, 16 bytes long.
 Data: <0 V&#235;&#228;           > 30 13 56 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4EB561330, 320 bytes long.
 Data: < &#131;W&#235;&#228;     W&#235;&#228;   > 90 83 57 EB E4 01 00 00 80 1B 57 EB E4 01 00 00 
{293} normal block at 0x000001E4EB577FD0, 16 bytes long.
 Data: <@ W&#235;&#228;           > 40 90 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4EB578A70, 16 bytes long.
 Data: <  W&#235;&#228;           > 18 90 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4EB571700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x000001E4EB578980, 16 bytes long.
 Data: <&#240; W&#235;&#228;           > F0 8F 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4EB5713A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x000001E4EB578AC0, 16 bytes long.
 Data: <8 W&#235;&#228;           > 38 8F 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4EB577F30, 16 bytes long.
 Data: <  W&#235;&#228;           > 10 8F 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4EB578B10, 16 bytes long.
 Data: <&#232;&#142;W&#235;&#228;           > E8 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E4EB578C50, 16 bytes long.
 Data: <&#192;&#142;W&#235;&#228;           > C0 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4EB5784D0, 16 bytes long.
 Data: < &#142;W&#235;&#228;           > 98 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E4EB578BB0, 16 bytes long.
 Data: <p&#142;W&#235;&#228;           > 70 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4EB578340, 16 bytes long.
 Data: <&#160;,W&#235;&#228;           > A0 2C 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4EB572CA0, 40 bytes long.
 Data: <@&#131;W&#235;&#228;   &#192;  &#237;&#228;   > 40 83 57 EB E4 01 00 00 C0 17 1B ED E4 01 00 00 
{279} normal block at 0x000001E4EB578660, 16 bytes long.
 Data: <P&#142;W&#235;&#228;           > 50 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4EB578480, 16 bytes long.
 Data: <(&#142;W&#235;&#228;           > 28 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4EB572180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x000001E4EB5789D0, 16 bytes long.
 Data: < &#142;W&#235;&#228;           > 00 8E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E4EB578E00, 992 bytes long.
 Data: <&#208;&#137;W&#235;&#228;    !W&#235;&#228;   > D0 89 57 EB E4 01 00 00 80 21 57 EB E4 01 00 00 
{111} normal block at 0x000001E4EB571A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000001E4EB56A340, 16 bytes long.
 Data: <`.W&#235;&#228;           > 60 2E 57 EB E4 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000001E4EB572E60, 40 bytes long.
 Data: <@&#163;V&#235;&#228;     W&#235;&#228;   > 40 A3 56 EB E4 01 00 00 00 1A 57 EB E4 01 00 00 
{88} normal block at 0x000001E4EB56A480, 16 bytes long.
 Data: < &#234; *&#247;           > 80 EA 01 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E4EB56AC50, 16 bytes long.
 Data: <@&#233; *&#247;           > 40 E9 01 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E4EB56A110, 16 bytes long.
 Data: <&#248;W&#254;)&#247;           > F8 57 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E4EB56AC00, 16 bytes long.
 Data: <&#216;W&#254;)&#247;           > D8 57 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E4EB56A0C0, 16 bytes long.
 Data: <P &#254;)&#247;           > 50 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001E4EB56ACA0, 16 bytes long.
 Data: <0 &#254;)&#247;           > 30 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001E4EB56ACF0, 16 bytes long.
 Data: <&#224; &#254;)&#247;           > E0 02 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001E4EB56A610, 16 bytes long.
 Data: <  &#254;)&#247;           > 10 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001E4EB56AD90, 16 bytes long.
 Data: <p &#254;)&#247;           > 70 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001E4EB56A2A0, 16 bytes long.
 Data: < &#192;&#252;)&#247;           > 18 C0 FC 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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