Task 38607637

Name hif2a_A30_A21_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND7882_0
Workunit 31561094
Created 14 Apr 2026, 12:20:28 UTC
Sent 14 Apr 2026, 12:20:33 UTC
Report deadline 19 Apr 2026, 12:20:33 UTC
Received 14 Apr 2026, 19:09:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 5 hours 34 min 45 sec
CPU time 5 hours 34 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.49 MB
Peak swap size 12.47 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:42:21 (15520): wrapper (7.9.26016): starting
08:42:21 (15520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
08:42:23 (15520): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:42:23 (15520): 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 'F:\ProgramData\BOINC\slots\31\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 'F:\ProgramData\BOINC\slots\31\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
14:05:24 (15520): C:/Windows/system32/cmd.exe exited; CPU time 20085.796875
14:05:24 (15520): 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: 255706721 bytes.
Dumping objects ->
{3835191} normal block at 0x0000022C3270DBD0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000022C30A76640, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000022C30A763A0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x0000022C30A76250, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000022C30A765D0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x0000022C32755450, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x0000022C30A6D2D0, 8 bytes long.
 Data: <  &#158;0,   > 00 00 9E 30 2C 02 00 00 
{3833961} normal block at 0x0000022C30A6DC80, 8 bytes long.
 Data: <&#160;&#216;&#165;0,   > A0 D8 A5 30 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022C30A60C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022C30A62230, 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 0x0000022C30A76C20, 16 bytes long.
 Data: <&#168;z&#167;0,           > A8 7A A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C30A772B0, 16 bytes long.
 Data: < z&#167;0,           > 80 7A A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C30A715C0, 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 0x0000022C30A77670, 16 bytes long.
 Data: <Xz&#167;0,           > 58 7A A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C30A76810, 16 bytes long.
 Data: <0z&#167;0,           > 30 7A A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022C30A775D0, 16 bytes long.
 Data: < z&#167;0,           > 08 7A A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C30A767C0, 16 bytes long.
 Data: <&#224;y&#167;0,           > E0 79 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C30A75FB0, 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 0x0000022C30A76B80, 16 bytes long.
 Data: < &#243;&#165;0,           > 98 F3 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C30A710E0, 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 0x0000022C30A76F90, 16 bytes long.
 Data: <p&#243;&#165;0,           > 70 F3 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C30A77210, 16 bytes long.
 Data: <H&#243;&#165;0,           > 48 F3 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C30A76D10, 16 bytes long.
 Data: < &#243;&#165;0,           > 20 F3 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C30A76FE0, 16 bytes long.
 Data: <&#248;&#242;&#165;0,           > F8 F2 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C30A76DB0, 16 bytes long.
 Data: <&#208;&#242;&#165;0,           > D0 F2 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C30A76EA0, 16 bytes long.
 Data: <&#168;&#242;&#165;0,           > A8 F2 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C30A71500, 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 0x0000022C30A76BD0, 16 bytes long.
 Data: < &#242;&#165;0,           > 80 F2 A5 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C30A5F280, 320 bytes long.
 Data: <&#208;k&#167;0,     &#167;0,   > D0 6B A7 30 2C 02 00 00 00 15 A7 30 2C 02 00 00 
{276} normal block at 0x0000022C30A771C0, 16 bytes long.
 Data: <&#192;y&#167;0,           > C0 79 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C30A77580, 16 bytes long.
 Data: < y&#167;0,           > 98 79 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C30A71260, 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 0x0000022C30A769F0, 16 bytes long.
 Data: <py&#167;0,           > 70 79 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C30A71740, 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 0x0000022C30A76F40, 16 bytes long.
 Data: <&#184;x&#167;0,           > B8 78 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C30A769A0, 16 bytes long.
 Data: < x&#167;0,           > 90 78 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C30A77170, 16 bytes long.
 Data: <hx&#167;0,           > 68 78 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C30A77530, 16 bytes long.
 Data: <@x&#167;0,           > 40 78 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C30A76CC0, 16 bytes long.
 Data: < x&#167;0,           > 18 78 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C30A76950, 16 bytes long.
 Data: <&#240;w&#167;0,           > F0 77 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C30A776C0, 16 bytes long.
 Data: <pa&#167;0,           > 70 61 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C30A76170, 40 bytes long.
 Data: <&#192;v&#167;0,   PTu2,   > C0 76 A7 30 2C 02 00 00 50 54 75 32 2C 02 00 00 
{262} normal block at 0x0000022C30A76C70, 16 bytes long.
 Data: <&#208;w&#167;0,           > D0 77 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C30A77710, 16 bytes long.
 Data: <&#168;w&#167;0,           > A8 77 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C30A71EC0, 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 0x0000022C30A773A0, 16 bytes long.
 Data: < w&#167;0,           > 80 77 A7 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C30A77780, 992 bytes long.
 Data: <&#160;s&#167;0,   &#192; &#167;0,   > A0 73 A7 30 2C 02 00 00 C0 1E A7 30 2C 02 00 00 
{94} normal block at 0x0000022C30A71C80, 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 0x0000022C30A6E1D0, 16 bytes long.
 Data: <&#240;)&#166;0,           > F0 29 A6 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022C30A629F0, 40 bytes long.
 Data: <&#208;&#225;&#166;0,     &#167;0,   > D0 E1 A6 30 2C 02 00 00 80 1C A7 30 2C 02 00 00 
{71} normal block at 0x0000022C30A6E040, 16 bytes long.
 Data: < &#234;&#250; &#247;           > 80 EA FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022C30A6E180, 16 bytes long.
 Data: <@&#233;&#250; &#247;           > 40 E9 FA 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022C30A6D370, 16 bytes long.
 Data: <&#248;W&#247; &#247;           > F8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C30A6D640, 16 bytes long.
 Data: <&#216;W&#247; &#247;           > D8 57 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C30A6D320, 16 bytes long.
 Data: <P &#247; &#247;           > 50 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C30A6DAF0, 16 bytes long.
 Data: <0 &#247; &#247;           > 30 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C30A6DFA0, 16 bytes long.
 Data: <&#224; &#247; &#247;           > E0 02 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C30A6DB90, 16 bytes long.
 Data: <  &#247; &#247;           > 10 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C30A6D7D0, 16 bytes long.
 Data: <p &#247; &#247;           > 70 04 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C30A6DAA0, 16 bytes long.
 Data: < &#192;&#245; &#247;           > 18 C0 F5 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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