Task 38628657

Name MCL1_RE_A01_A26_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND3854_0
Workunit 31578266
Created 24 Apr 2026, 20:43:00 UTC
Sent 24 Apr 2026, 20:43:06 UTC
Report deadline 29 Apr 2026, 20:43:06 UTC
Received 25 Apr 2026, 8:53:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641869
Run time 12 hours 7 min 26 sec
CPU time 10 hours 58 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,973.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.18 MB
Peak swap size 6.53 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:49:28 (41560): wrapper (7.9.26016): starting
15:49:28 (41560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A26_0.pdb
QB_A01_A26_0.xml
QB_A01_A26.inpcrd
QB_A01_A26_input.yaml
QB_A01_A26.pdb
QB_A01_A26.prmtop
QB_A01_A26_sys.xml
run.bat
run.sh
15:49:29 (41560): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:49:29 (41560): 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\16\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\16\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
03:52:12 (41560): C:/Windows/system32/cmd.exe exited; CPU time 39481.765625
03:52:12 (41560): 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: 974115581 bytes.
Dumping objects ->
{3835242} normal block at 0x000001D9B9F6EEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001D9B9F6E900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001D9B9F6E820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000001D9B81E5BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001D9B81E5AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000001D9B9FB9A90, 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) : {3835154} normal block at 0x000001D9B81DE590, 8 bytes long.
 Data: <  i&#184;&#217;   > 00 00 69 B8 D9 01 00 00 
{3833961} normal block at 0x000001D9B81DDCD0, 8 bytes long.
 Data: <&#160;&#221; &#184;&#217;   > A0 DD 1C B8 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D9B81D1B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D9B81D25C0, 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 0x000001D9B81E6BB0, 16 bytes long.
 Data: < y &#184;&#217;           > 98 79 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9B81E6D90, 16 bytes long.
 Data: <py &#184;&#217;           > 70 79 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9B81E0DA0, 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 0x000001D9B81E73D0, 16 bytes long.
 Data: <Hy &#184;&#217;           > 48 79 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9B81E6E80, 16 bytes long.
 Data: < y &#184;&#217;           > 20 79 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9B81E6CF0, 16 bytes long.
 Data: <&#248;x &#184;&#217;           > F8 78 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9B81E6C50, 16 bytes long.
 Data: <&#208;x &#184;&#217;           > D0 78 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9B81E5B80, 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 0x000001D9B81E6CA0, 16 bytes long.
 Data: <&#184;&#244; &#184;&#217;           > B8 F4 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9B81E03E0, 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 0x000001D9B81E6D40, 16 bytes long.
 Data: < &#244; &#184;&#217;           > 90 F4 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9B81E6B60, 16 bytes long.
 Data: <h&#244; &#184;&#217;           > 68 F4 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9B81E6B10, 16 bytes long.
 Data: <@&#244; &#184;&#217;           > 40 F4 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9B81E6E30, 16 bytes long.
 Data: < &#244; &#184;&#217;           > 18 F4 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9B81E6C00, 16 bytes long.
 Data: <&#240;&#243; &#184;&#217;           > F0 F3 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9B81E6AC0, 16 bytes long.
 Data: <&#200;&#243; &#184;&#217;           > C8 F3 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9B81E0CE0, 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 0x000001D9B81E6980, 16 bytes long.
 Data: <&#160;&#243; &#184;&#217;           > A0 F3 1C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9B81CF3A0, 320 bytes long.
 Data: < i &#184;&#217;   &#224;  &#184;&#217;   > 80 69 1E B8 D9 01 00 00 E0 0C 1E B8 D9 01 00 00 
{276} normal block at 0x000001D9B81E72E0, 16 bytes long.
 Data: <&#176;x &#184;&#217;           > B0 78 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9B81E66B0, 16 bytes long.
 Data: < x &#184;&#217;           > 88 78 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9B81E10A0, 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 0x000001D9B81E6A70, 16 bytes long.
 Data: <`x &#184;&#217;           > 60 78 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9B81E0500, 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 0x000001D9B81E68E0, 16 bytes long.
 Data: <&#168;w &#184;&#217;           > A8 77 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9B81E6890, 16 bytes long.
 Data: < w &#184;&#217;           > 80 77 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9B81E7150, 16 bytes long.
 Data: <Xw &#184;&#217;           > 58 77 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9B81E7100, 16 bytes long.
 Data: <0w &#184;&#217;           > 30 77 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9B81E7060, 16 bytes long.
 Data: < w &#184;&#217;           > 08 77 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9B81E6FC0, 16 bytes long.
 Data: <&#224;v &#184;&#217;           > E0 76 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9B81E75B0, 16 bytes long.
 Data: <P` &#184;&#217;           > 50 60 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9B81E6050, 40 bytes long.
 Data: <&#176;u &#184;&#217;    &#154;&#251;&#185;&#217;   > B0 75 1E B8 D9 01 00 00 90 9A FB B9 D9 01 00 00 
{262} normal block at 0x000001D9B81E7380, 16 bytes long.
 Data: <&#192;v &#184;&#217;           > C0 76 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9B81E6930, 16 bytes long.
 Data: < v &#184;&#217;           > 98 76 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9B81E0860, 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 0x000001D9B81E6A20, 16 bytes long.
 Data: <pv &#184;&#217;           > 70 76 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9B81E7670, 992 bytes long.
 Data: < j &#184;&#217;   `  &#184;&#217;   > 20 6A 1E B8 D9 01 00 00 60 08 1E B8 D9 01 00 00 
{94} normal block at 0x000001D9B81E0B60, 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 0x000001D9B81DE450, 16 bytes long.
 Data: < ^ &#184;&#217;           > 90 5E 1E B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D9B81E5E90, 40 bytes long.
 Data: <P&#228; &#184;&#217;   `  &#184;&#217;   > 50 E4 1D B8 D9 01 00 00 60 0B 1E B8 D9 01 00 00 
{71} normal block at 0x000001D9B81DE5E0, 16 bytes long.
 Data: < &#234;r&&#246;           > 80 EA 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9B81DE4A0, 16 bytes long.
 Data: <@&#233;r&&#246;           > 40 E9 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9B81DDC80, 16 bytes long.
 Data: <&#248;Wo&&#246;           > F8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9B81DDFF0, 16 bytes long.
 Data: <&#216;Wo&&#246;           > D8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9B81DE7C0, 16 bytes long.
 Data: <P o&&#246;           > 50 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9B81DE310, 16 bytes long.
 Data: <0 o&&#246;           > 30 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9B81DE900, 16 bytes long.
 Data: <&#224; o&&#246;           > E0 02 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9B81DDFA0, 16 bytes long.
 Data: <  o&&#246;           > 10 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9B81DDE10, 16 bytes long.
 Data: <p o&&#246;           > 70 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9B81DE6D0, 16 bytes long.
 Data: < &#192;m&&#246;           > 18 C0 6D 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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