Task 38630296

Name MCL1_RE_A24_A31_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND4168_0
Workunit 31579604
Created 25 Apr 2026, 11:54:00 UTC
Sent 25 Apr 2026, 11:54:06 UTC
Report deadline 30 Apr 2026, 11:54:06 UTC
Received 25 Apr 2026, 20:05:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 4 hours 11 min 28 sec
CPU time 3 hours 59 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.75 MB
Peak swap size 8.15 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
17:55:33 (27868): wrapper (7.9.26016): starting
17:55:33 (27868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
17:55:34 (27868): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:55:34 (27868): 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_data\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_data\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
22:04:54 (27868): C:/Windows/system32/cmd.exe exited; CPU time 14343.484375
22:04:54 (27868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 313598383 bytes.
Dumping objects ->
{3835307} normal block at 0x000001DD63127550, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000001DD64E12A30, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000001DD64E13B70, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000001DD64E13C30, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000001DD64E13E70, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000001DD631277F0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000001DD64DDDCC0, 102 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) : {3835218} normal block at 0x000001DD630F86C0, 8 bytes long.
 Data: <   c&#221;   > 00 00 04 63 DD 01 00 00 
{3834570} normal block at 0x000001DD64DDD950, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DD630F8850, 8 bytes long.
 Data: < '&#226;d&#221;   > 80 27 E2 64 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DD63102D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DD630EDB70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DD63104560, 16 bytes long.
 Data: <xP c&#221;           > 78 50 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD63104CE0, 16 bytes long.
 Data: <PP c&#221;           > 50 50 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DD630FD6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DD63104C90, 16 bytes long.
 Data: <(P c&#221;           > 28 50 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD63104010, 16 bytes long.
 Data: < P c&#221;           > 00 50 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD63104470, 16 bytes long.
 Data: <&#216;O c&#221;           > D8 4F 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD63104240, 16 bytes long.
 Data: <&#176;O c&#221;           > B0 4F 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DD630FEB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DD631047E0, 16 bytes long.
 Data: <(< c&#221;           > 28 3C 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DD630FCF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DD63104790, 16 bytes long.
 Data: < < c&#221;           > 00 3C 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD63104650, 16 bytes long.
 Data: <&#216;; c&#221;           > D8 3B 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD63104060, 16 bytes long.
 Data: <&#176;; c&#221;           > B0 3B 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD631043D0, 16 bytes long.
 Data: < ; c&#221;           > 88 3B 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD63104C40, 16 bytes long.
 Data: <`; c&#221;           > 60 3B 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD63103ED0, 16 bytes long.
 Data: <8; c&#221;           > 38 3B 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DD630FD650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DD63104970, 16 bytes long.
 Data: < ; c&#221;           > 10 3B 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD63103B10, 320 bytes long.
 Data: <pI c&#221;   P&#214; c&#221;   > 70 49 10 63 DD 01 00 00 50 D6 0F 63 DD 01 00 00 
{274} normal block at 0x000001DD631042E0, 16 bytes long.
 Data: < O c&#221;           > 90 4F 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD63104920, 16 bytes long.
 Data: <hO c&#221;           > 68 4F 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DD630FCC30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DD63104BF0, 16 bytes long.
 Data: <@O c&#221;           > 40 4F 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DD630FD3B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DD63104290, 16 bytes long.
 Data: < N c&#221;           > 88 4E 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD63103F70, 16 bytes long.
 Data: <`N c&#221;           > 60 4E 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD631041F0, 16 bytes long.
 Data: <8N c&#221;           > 38 4E 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD63103E30, 16 bytes long.
 Data: < N c&#221;           > 10 4E 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD63104380, 16 bytes long.
 Data: <&#232;M c&#221;           > E8 4D 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DD631041A0, 16 bytes long.
 Data: <&#192;M c&#221;           > C0 4D 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD631048D0, 16 bytes long.
 Data: <&#208;&#232; c&#221;           > D0 E8 0F 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DD630FE8D0, 40 bytes long.
 Data: <&#208;H c&#221;   &#240;w c&#221;   > D0 48 10 63 DD 01 00 00 F0 77 12 63 DD 01 00 00 
{260} normal block at 0x000001DD63104BA0, 16 bytes long.
 Data: <&#160;M c&#221;           > A0 4D 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD63104150, 16 bytes long.
 Data: <xM c&#221;           > 78 4D 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DD630FCAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DD63104100, 16 bytes long.
 Data: <PM c&#221;           > 50 4D 10 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DD63104D50, 992 bytes long.
 Data: < A c&#221;   &#176;&#202; c&#221;   > 00 41 10 63 DD 01 00 00 B0 CA 0F 63 DD 01 00 00 
{92} normal block at 0x000001DD630FD1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DD630F83F0, 16 bytes long.
 Data: < &#234; c&#221;           > 20 EA 0F 63 DD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DD630FEA20, 40 bytes long.
 Data: <&#240;  c&#221;   &#208;&#209; c&#221;   > F0 83 0F 63 DD 01 00 00 D0 D1 0F 63 DD 01 00 00 
{69} normal block at 0x000001DD630F7C70, 16 bytes long.
 Data: < &#234;&#229;h&#246;           > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD630F88F0, 16 bytes long.
 Data: <@&#233;&#229;h&#246;           > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD630F8350, 16 bytes long.
 Data: <&#248;W&#226;h&#246;           > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD630F7CC0, 16 bytes long.
 Data: <&#216;W&#226;h&#246;           > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD630F87B0, 16 bytes long.
 Data: <P &#226;h&#246;           > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD630F8440, 16 bytes long.
 Data: <0 &#226;h&#246;           > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD630F8490, 16 bytes long.
 Data: <&#224; &#226;h&#246;           > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD630F83A0, 16 bytes long.
 Data: <  &#226;h&#246;           > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD630F7C20, 16 bytes long.
 Data: <p &#226;h&#246;           > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DD630F7BD0, 16 bytes long.
 Data: < &#192;&#224;h&#246;           > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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