Task 38615138

Name p38_2_A08_A20_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND9206_0
Workunit 31567440
Created 17 Apr 2026, 16:46:46 UTC
Sent 17 Apr 2026, 16:52:06 UTC
Report deadline 22 Apr 2026, 16:52:06 UTC
Received 17 Apr 2026, 21:11:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 4 hours 19 min 39 sec
CPU time 4 hours 24 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.36 MB
Peak swap size 9.91 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:52:57 (15116): wrapper (7.9.26016): starting
18:52:57 (15116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
18:52:58 (15116): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:52:58 (15116): 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\5\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\5\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
23:11:19 (15116): C:/Windows/system32/cmd.exe exited; CPU time 15895.109375
23:11:19 (15116): 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: 230161583 bytes.
Dumping objects ->
{3835246} normal block at 0x0000012B9F935960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000012B9F936060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000012B9F935FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000012B9F935A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000012B9F9359D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000012BA1734E80, 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) : {3835158} normal block at 0x0000012B9F92D620, 8 bytes long.
 Data: <  &#221;&#159;+   > 00 00 DD 9F 2B 01 00 00 
{3833963} normal block at 0x0000012B9F92D940, 8 bytes long.
 Data: < &#214;&#145;&#159;+   > 90 D6 91 9F 2B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000012B9F921E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000012B9F91F410, 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 0x0000012B9F934C80, 16 bytes long.
 Data: <Hd&#147;&#159;+           > 48 64 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012B9F934640, 16 bytes long.
 Data: < d&#147;&#159;+           > 20 64 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012B9F930EB0, 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 0x0000012B9F934BE0, 16 bytes long.
 Data: <&#248;c&#147;&#159;+           > F8 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012B9F9345A0, 16 bytes long.
 Data: <&#208;c&#147;&#159;+           > D0 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012B9F9354A0, 16 bytes long.
 Data: <&#168;c&#147;&#159;+           > A8 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012B9F934B90, 16 bytes long.
 Data: < c&#147;&#159;+           > 80 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012B9F935EA0, 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 0x0000012B9F9353B0, 16 bytes long.
 Data: <  &#146;&#159;+           > 08 14 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012B9F9312D0, 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 0x0000012B9F934E10, 16 bytes long.
 Data: <&#224; &#146;&#159;+           > E0 13 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012B9F9351D0, 16 bytes long.
 Data: <&#184; &#146;&#159;+           > B8 13 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012B9F934550, 16 bytes long.
 Data: <  &#146;&#159;+           > 90 13 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012B9F934AF0, 16 bytes long.
 Data: <h &#146;&#159;+           > 68 13 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012B9F935180, 16 bytes long.
 Data: <@ &#146;&#159;+           > 40 13 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012B9F934AA0, 16 bytes long.
 Data: <  &#146;&#159;+           > 18 13 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012B9F930A90, 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 0x0000012B9F935130, 16 bytes long.
 Data: <&#240; &#146;&#159;+           > F0 12 92 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012B9F9212F0, 320 bytes long.
 Data: <0Q&#147;&#159;+     &#147;&#159;+   > 30 51 93 9F 2B 01 00 00 90 0A 93 9F 2B 01 00 00 
{277} normal block at 0x0000012B9F935270, 16 bytes long.
 Data: <`c&#147;&#159;+           > 60 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012B9F935310, 16 bytes long.
 Data: <8c&#147;&#159;+           > 38 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012B9F9306D0, 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 0x0000012B9F9346E0, 16 bytes long.
 Data: < c&#147;&#159;+           > 10 63 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012B9F9307F0, 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 0x0000012B9F935040, 16 bytes long.
 Data: <Xb&#147;&#159;+           > 58 62 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012B9F934FF0, 16 bytes long.
 Data: <0b&#147;&#159;+           > 30 62 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012B9F934870, 16 bytes long.
 Data: < b&#147;&#159;+           > 08 62 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012B9F9352C0, 16 bytes long.
 Data: <&#224;a&#147;&#159;+           > E0 61 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012B9F934EB0, 16 bytes long.
 Data: <&#184;a&#147;&#159;+           > B8 61 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012B9F9348C0, 16 bytes long.
 Data: < a&#147;&#159;+           > 90 61 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012B9F9345F0, 16 bytes long.
 Data: <&#192;]&#147;&#159;+           > C0 5D 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012B9F935DC0, 40 bytes long.
 Data: <&#240;E&#147;&#159;+    Ns&#161;+   > F0 45 93 9F 2B 01 00 00 80 4E 73 A1 2B 01 00 00 
{263} normal block at 0x0000012B9F934820, 16 bytes long.
 Data: <pa&#147;&#159;+           > 70 61 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012B9F934FA0, 16 bytes long.
 Data: <Ha&#147;&#159;+           > 48 61 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012B9F9309D0, 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 0x0000012B9F935220, 16 bytes long.
 Data: < a&#147;&#159;+           > 20 61 93 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012B9F936120, 992 bytes long.
 Data: < R&#147;&#159;+   &#208;	&#147;&#159;+   > 20 52 93 9F 2B 01 00 00 D0 09 93 9F 2B 01 00 00 
{95} normal block at 0x0000012B9F930850, 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 0x0000012B9F92D1C0, 16 bytes long.
 Data: < &#198;&#145;&#159;+           > 00 C6 91 9F 2B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000012B9F91C600, 40 bytes long.
 Data: <&#192;&#209;&#146;&#159;+   P &#147;&#159;+   > C0 D1 92 9F 2B 01 00 00 50 08 93 9F 2B 01 00 00 
{72} normal block at 0x0000012B9F92CF90, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012B9F92CEF0, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012B9F92D800, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012B9F92D7B0, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012B9F92D0D0, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012B9F92DB20, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012B9F92D710, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012B9F92D170, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012B9F92D760, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012B9F92CE50, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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