Task 38615535

Name p38_2_A26_A08_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND3571_0
Workunit 31567834
Created 17 Apr 2026, 16:51:24 UTC
Sent 17 Apr 2026, 17:21:41 UTC
Report deadline 22 Apr 2026, 17:21:41 UTC
Received 20 Apr 2026, 8:52:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 6 hours 1 min 10 sec
CPU time 6 hours 1 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.80 MB
Peak swap size 9.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
05:33:37 (21076): wrapper (7.9.26016): starting
05:33:37 (21076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
05:33:41 (21076): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:33:41 (21076): 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\1\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\1\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
11:51:35 (21076): C:/Windows/system32/cmd.exe exited; CPU time 21670.734375
11:51:35 (21076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 375921881 bytes.
Dumping objects ->
{3835577} normal block at 0x000001667B020270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000001667B020F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000166792E7A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x00000166792E7640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x00000166792E7B10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x000001667B06D2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000166792D44E0, 255 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) : {3835488} normal block at 0x00000166792DE0F0, 8 bytes long.
 Data: <  &yf   > 00 00 26 79 66 01 00 00 
{3834704} normal block at 0x00000166792D52A0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000166792DE6E0, 8 bytes long.
 Data: <&#128;&#229;&#247;zf   > 80 E5 F7 7A 66 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000166792D4620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000166792D54F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000166792E93A0, 16 bytes long.
 Data: <&#184;&#163;.yf           > B8 A3 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000166792E9350, 16 bytes long.
 Data: <&#144;&#163;.yf           > 90 A3 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000166792E3350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000166792E9260, 16 bytes long.
 Data: <h&#163;.yf           > 68 A3 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000166792E9760, 16 bytes long.
 Data: <@&#163;.yf           > 40 A3 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000166792E94E0, 16 bytes long.
 Data: < &#163;.yf           > 18 A3 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000166792E91C0, 16 bytes long.
 Data: <&#240;&#162;.yf           > F0 A2 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000166792E7950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000166792E9170, 16 bytes long.
 Data: <&#232;6-yf           > E8 36 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000166792E3A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000166792EA020, 16 bytes long.
 Data: <&#192;6-yf           > C0 36 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000166792E9710, 16 bytes long.
 Data: < 6-yf           > 98 36 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000166792E9530, 16 bytes long.
 Data: <p6-yf           > 70 36 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000166792E9E90, 16 bytes long.
 Data: <H6-yf           > 48 36 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000166792E9E40, 16 bytes long.
 Data: < 6-yf           > 20 36 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000166792E9DF0, 16 bytes long.
 Data: <&#248;5-yf           > F8 35 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000166792E2CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000166792E9FD0, 16 bytes long.
 Data: <&#208;5-yf           > D0 35 2D 79 66 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000166792D35D0, 320 bytes long.
 Data: <&#208;&#159;.yf   &#240;,.yf   > D0 9F 2E 79 66 01 00 00 F0 2C 2E 79 66 01 00 00 
{269} normal block at 0x00000166792E9C60, 16 bytes long.
 Data: <&#208;&#162;.yf           > D0 A2 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000166792E9580, 16 bytes long.
 Data: <&#168;&#162;.yf           > A8 A2 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000166792E3650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000166792E9B20, 16 bytes long.
 Data: <&#128;&#162;.yf           > 80 A2 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000166792E2F90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000166792E93F0, 16 bytes long.
 Data: <&#200;&#161;.yf           > C8 A1 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000166792E97B0, 16 bytes long.
 Data: <&#160;&#161;.yf           > A0 A1 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000166792E9F80, 16 bytes long.
 Data: <x&#161;.yf           > 78 A1 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000166792E9BC0, 16 bytes long.
 Data: <P&#161;.yf           > 50 A1 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000166792E9300, 16 bytes long.
 Data: <(&#161;.yf           > 28 A1 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000166792E9440, 16 bytes long.
 Data: < &#161;.yf           > 00 A1 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000166792E90D0, 16 bytes long.
 Data: <&#240;t.yf           > F0 74 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000166792E74F0, 40 bytes long.
 Data: <&#208;&#144;.yf   &#176;&#210; {f   > D0 90 2E 79 66 01 00 00 B0 D2 06 7B 66 01 00 00 
{255} normal block at 0x00000166792E9620, 16 bytes long.
 Data: <&#224;&#160;.yf           > E0 A0 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000166792E9A30, 16 bytes long.
 Data: <&#184;&#160;.yf           > B8 A0 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000166792E3950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000166792E9F30, 16 bytes long.
 Data: <&#144;&#160;.yf           > 90 A0 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000166792EA090, 992 bytes long.
 Data: <0&#159;.yf   P9.yf   > 30 9F 2E 79 66 01 00 00 50 39 2E 79 66 01 00 00 
{87} normal block at 0x00000166792E2B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000166792DDA60, 16 bytes long.
 Data: <&#176;v.yf           > B0 76 2E 79 66 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000166792E76B0, 40 bytes long.
 Data: <`&#218;-yf   p+.yf   > 60 DA 2D 79 66 01 00 00 70 2B 2E 79 66 01 00 00 
{64} normal block at 0x00000166792DDFB0, 16 bytes long.
 Data: <&#128;&#234;+&#162;&#246;           > 80 EA 2B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000166792DE230, 16 bytes long.
 Data: <@&#233;+&#162;&#246;           > 40 E9 2B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000166792DE2D0, 16 bytes long.
 Data: <&#248;W(&#162;&#246;           > F8 57 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000166792DE000, 16 bytes long.
 Data: <&#216;W(&#162;&#246;           > D8 57 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000166792DDBF0, 16 bytes long.
 Data: <P (&#162;&#246;           > 50 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000166792DE3C0, 16 bytes long.
 Data: <0 (&#162;&#246;           > 30 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000166792DD970, 16 bytes long.
 Data: <&#224; (&#162;&#246;           > E0 02 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000166792DE730, 16 bytes long.
 Data: <  (&#162;&#246;           > 10 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000166792DE370, 16 bytes long.
 Data: <p (&#162;&#246;           > 70 04 28 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000166792DE5A0, 16 bytes long.
 Data: < &#192;&&#162;&#246;           > 18 C0 26 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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