Task 38644351

Name shp2_A26_A19_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND3452_0
Workunit 31590004
Created 8 May 2026, 13:49:39 UTC
Sent 8 May 2026, 13:49:43 UTC
Report deadline 13 May 2026, 13:49:43 UTC
Received 8 May 2026, 17:57:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652497
Run time 4 hours 5 min 25 sec
CPU time 4 hours 0 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 57,425.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 936.23 MB
Peak swap size 13.35 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:50:49 (15924): wrapper (7.9.26016): starting
08:50:49 (15924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
08:50:50 (15924): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:50:50 (15924): 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\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 'C:\ProgramData\BOINC\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
12:55:22 (15924): C:/Windows/system32/cmd.exe exited; CPU time 14417.390625
12:55:22 (15924): 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: 222903319 bytes.
Dumping objects ->
{3835182} normal block at 0x0000023A862CE6E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000023A862CEDE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000023A862CE280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835149} normal block at 0x0000023A862CE4B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000023A862CF0F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835107} normal block at 0x0000023A88096380, 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) : {3835094} normal block at 0x0000023A862CF840, 8 bytes long.
 Data: <  }&#134;:   > 00 00 7D 86 3A 02 00 00 
{3833949} normal block at 0x0000023A862CF7F0, 8 bytes long.
 Data: <    :   > 90 0F 13 88 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023A862BE440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A862BB3C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023A862CF250, 16 bytes long.
 Data: < &#172;,&#134;:           > 88 AC 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023A862D01A0, 16 bytes long.
 Data: <`&#172;,&#134;:           > 60 AC 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A862CBF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023A862CF520, 16 bytes long.
 Data: <8&#172;,&#134;:           > 38 AC 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A862CFAC0, 16 bytes long.
 Data: < &#172;,&#134;:           > 10 AC 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A862CF430, 16 bytes long.
 Data: <&#232;&#171;,&#134;:           > E8 AB 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A862CFDE0, 16 bytes long.
 Data: <&#192;&#171;,&#134;:           > C0 AB 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A862CA1F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000023A862CFA20, 16 bytes long.
 Data: < &#150;+&#134;:           > 08 96 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023A862CBDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023A862CF3E0, 16 bytes long.
 Data: <&#224;&#149;+&#134;:           > E0 95 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A862CF390, 16 bytes long.
 Data: <&#184;&#149;+&#134;:           > B8 95 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A862CF700, 16 bytes long.
 Data: < &#149;+&#134;:           > 90 95 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A862D0150, 16 bytes long.
 Data: <h&#149;+&#134;:           > 68 95 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A862D0100, 16 bytes long.
 Data: <@&#149;+&#134;:           > 40 95 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A862CF610, 16 bytes long.
 Data: < &#149;+&#134;:           > 18 95 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A862CB720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000023A862CFB60, 16 bytes long.
 Data: <&#240;&#148;+&#134;:           > F0 94 2B 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A862B94F0, 320 bytes long.
 Data: <`&#251;,&#134;:    &#183;,&#134;:   > 60 FB 2C 86 3A 02 00 00 20 B7 2C 86 3A 02 00 00 
{270} normal block at 0x0000023A862CFF70, 16 bytes long.
 Data: <&#160;&#171;,&#134;:           > A0 AB 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023A862CF5C0, 16 bytes long.
 Data: <x&#171;,&#134;:           > 78 AB 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A862CB420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000023A862CF9D0, 16 bytes long.
 Data: <P&#171;,&#134;:           > 50 AB 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A862CBA80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023A862CF6B0, 16 bytes long.
 Data: < &#170;,&#134;:           > 98 AA 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A862CF660, 16 bytes long.
 Data: <p&#170;,&#134;:           > 70 AA 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A862CFA70, 16 bytes long.
 Data: <H&#170;,&#134;:           > 48 AA 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A862CFC50, 16 bytes long.
 Data: < &#170;,&#134;:           > 20 AA 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A862CF930, 16 bytes long.
 Data: <&#248;&#169;,&#134;:           > F8 A9 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A862CF570, 16 bytes long.
 Data: <&#208;&#169;,&#134;:           > D0 A9 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023A862CF890, 16 bytes long.
 Data: <p&#158;,&#134;:           > 70 9E 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A862C9E70, 40 bytes long.
 Data: < &#248;,&#134;:    c	 :   > 90 F8 2C 86 3A 02 00 00 80 63 09 88 3A 02 00 00 
{256} normal block at 0x0000023A862CFF20, 16 bytes long.
 Data: <&#176;&#169;,&#134;:           > B0 A9 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023A862CFD40, 16 bytes long.
 Data: < &#169;,&#134;:           > 88 A9 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023A862CB4E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000023A862D0060, 16 bytes long.
 Data: <`&#169;,&#134;:           > 60 A9 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023A862CA960, 992 bytes long.
 Data: <` -&#134;:   &#224;&#180;,&#134;:   > 60 00 2D 86 3A 02 00 00 E0 B4 2C 86 3A 02 00 00 
{88} normal block at 0x0000023A862CBD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000023A862BD8E0, 16 bytes long.
 Data: <&#176;&#163;,&#134;:           > B0 A3 2C 86 3A 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023A862CA3B0, 40 bytes long.
 Data: <&#224;&#216;+&#134;:    &#189;,&#134;:   > E0 D8 2B 86 3A 02 00 00 80 BD 2C 86 3A 02 00 00 
{65} normal block at 0x0000023A862BD610, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A862BCC10, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A862BD110, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A862BD6B0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A862BD7A0, 16 bytes long.
 Data: <P   &#246;           > 50 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A862BD0C0, 16 bytes long.
 Data: <0   &#246;           > 30 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023A862BCFD0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023A862BD4D0, 16 bytes long.
 Data: <    &#246;           > 10 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023A862BD7F0, 16 bytes long.
 Data: <p   &#246;           > 70 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023A862BCE40, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 12 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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