Task 38641380

Name shp2_A26_A19_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND9330_1
Workunit 31588320
Created 2 May 2026, 14:23:53 UTC
Sent 2 May 2026, 14:24:03 UTC
Report deadline 7 May 2026, 14:24:03 UTC
Received 3 May 2026, 1:35:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620393
Run time 5 hours 33 min
CPU time 5 hours 21 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 41,942.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 814.96 MB
Peak swap size 8.78 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:03:17 (17532): wrapper (7.9.26016): starting
22:03:17 (17532): 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
22:03:18 (17532): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:03:18 (17532): 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\8\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\8\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
03:34:55 (17532): C:/Windows/system32/cmd.exe exited; CPU time 19318.265625
03:34:55 (17532): 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: 386531917 bytes.
Dumping objects ->
{3835208} normal block at 0x0000016C5A685420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000016C5A6852D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000016C5A685260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x0000016C5A6851F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000016C5A6850A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x0000016C5C4CA730, 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) : {3835120} normal block at 0x0000016C5A67EFA0, 8 bytes long.
 Data: <  &#182;Zl   > 00 00 B6 5A 6C 01 00 00 
{3833961} normal block at 0x0000016C5A67F9F0, 8 bytes long.
 Data: <&#208;GhZl   > D0 47 68 5A 6C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016C5A67E310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016C5A676330, 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 0x0000016C5A686890, 16 bytes long.
 Data: <hmhZl           > 68 6D 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016C5A6860C0, 16 bytes long.
 Data: <@mhZl           > 40 6D 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016C5A680C90, 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 0x0000016C5A6867F0, 16 bytes long.
 Data: < mhZl           > 18 6D 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016C5A685B20, 16 bytes long.
 Data: <&#240;lhZl           > F0 6C 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016C5A685F30, 16 bytes long.
 Data: <&#200;lhZl           > C8 6C 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016C5A686250, 16 bytes long.
 Data: <&#160;lhZl           > A0 6C 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016C5A685570, 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 0x0000016C5A686930, 16 bytes long.
 Data: <H&#147;gZl           > 48 93 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016C5A6805D0, 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 0x0000016C5A686840, 16 bytes long.
 Data: < &#147;gZl           > 20 93 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016C5A6867A0, 16 bytes long.
 Data: <&#248;&#146;gZl           > F8 92 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016C5A685C60, 16 bytes long.
 Data: <&#208;&#146;gZl           > D0 92 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016C5A686200, 16 bytes long.
 Data: <&#168;&#146;gZl           > A8 92 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016C5A6866B0, 16 bytes long.
 Data: < &#146;gZl           > 80 92 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016C5A685A80, 16 bytes long.
 Data: <X&#146;gZl           > 58 92 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016C5A680690, 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 0x0000016C5A685BC0, 16 bytes long.
 Data: <0&#146;gZl           > 30 92 67 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016C5A679230, 320 bytes long.
 Data: <&#192;[hZl     hZl   > C0 5B 68 5A 6C 01 00 00 90 06 68 5A 6C 01 00 00 
{276} normal block at 0x0000016C5A685E40, 16 bytes long.
 Data: < lhZl           > 80 6C 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016C5A685DF0, 16 bytes long.
 Data: <XlhZl           > 58 6C 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016C5A6808D0, 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 0x0000016C5A686660, 16 bytes long.
 Data: <0lhZl           > 30 6C 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016C5A680990, 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 0x0000016C5A686390, 16 bytes long.
 Data: <xkhZl           > 78 6B 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016C5A686570, 16 bytes long.
 Data: <PkhZl           > 50 6B 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016C5A686750, 16 bytes long.
 Data: <(khZl           > 28 6B 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016C5A686480, 16 bytes long.
 Data: < khZl           > 00 6B 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016C5A686610, 16 bytes long.
 Data: <&#216;jhZl           > D8 6A 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016C5A685CB0, 16 bytes long.
 Data: <&#176;jhZl           > B0 6A 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016C5A6865C0, 16 bytes long.
 Data: < QhZl           > 80 51 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016C5A685180, 40 bytes long.
 Data: <&#192;ehZl   0&#167;L\l   > C0 65 68 5A 6C 01 00 00 30 A7 4C 5C 6C 01 00 00 
{262} normal block at 0x0000016C5A686110, 16 bytes long.
 Data: < jhZl           > 90 6A 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016C5A685AD0, 16 bytes long.
 Data: <hjhZl           > 68 6A 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016C5A680C30, 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 0x0000016C5A686700, 16 bytes long.
 Data: <@jhZl           > 40 6A 68 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016C5A686A40, 992 bytes long.
 Data: < ghZl   0 hZl   > 00 67 68 5A 6C 01 00 00 30 0C 68 5A 6C 01 00 00 
{94} normal block at 0x0000016C5A680570, 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 0x0000016C5A67FE50, 16 bytes long.
 Data: <p&#239;fZl           > 70 EF 66 5A 6C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016C5A66EF70, 40 bytes long.
 Data: <P&#254;gZl   p hZl   > 50 FE 67 5A 6C 01 00 00 70 05 68 5A 6C 01 00 00 
{71} normal block at 0x0000016C5A67F360, 16 bytes long.
 Data: < &#234;&#199;&#232;&#247;           > 80 EA C7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016C5A67F810, 16 bytes long.
 Data: <@&#233;&#199;&#232;&#247;           > 40 E9 C7 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016C5A67F7C0, 16 bytes long.
 Data: <&#248;W&#196;&#232;&#247;           > F8 57 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016C5A67F450, 16 bytes long.
 Data: <&#216;W&#196;&#232;&#247;           > D8 57 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016C5A67FB80, 16 bytes long.
 Data: <P &#196;&#232;&#247;           > 50 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016C5A67F310, 16 bytes long.
 Data: <0 &#196;&#232;&#247;           > 30 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016C5A67F220, 16 bytes long.
 Data: <&#224; &#196;&#232;&#247;           > E0 02 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016C5A67FDB0, 16 bytes long.
 Data: <  &#196;&#232;&#247;           > 10 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016C5A67F950, 16 bytes long.
 Data: <p &#196;&#232;&#247;           > 70 04 C4 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016C5A67FD60, 16 bytes long.
 Data: < &#192;&#194;&#232;&#247;           > 18 C0 C2 E8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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