Task 38612661

Name hif2a_A39_A21_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND8343_0
Workunit 31565243
Created 16 Apr 2026, 10:12:10 UTC
Sent 16 Apr 2026, 10:12:22 UTC
Report deadline 21 Apr 2026, 10:12:22 UTC
Received 16 Apr 2026, 12:36:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 2 hours 23 min 44 sec
CPU time 2 hours 25 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.66 MB
Peak swap size 12.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:13:02 (17940): wrapper (7.9.26016): starting
06:13:02 (17940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
06:13:03 (17940): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:13:03 (17940): 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
08:35:43 (17940): C:/Windows/system32/cmd.exe exited; CPU time 8744.859375
08:35:43 (17940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 150545745 bytes.
Dumping objects ->
{3835594} normal block at 0x000002C5AA701560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x000002C5AA7008B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x000002C5AA700A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x000002C5AA700C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x000002C5AA700D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x000002C5AA802BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000002C5AA8179C0, 102 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) : {3835505} normal block at 0x000002C5A897E6D0, 8 bytes long.
 Data: <  R&#170;&#197;   > 00 00 52 AA C5 02 00 00 
{3834715} normal block at 0x000002C5AA8172E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002C5A897E950, 8 bytes long.
 Data: < 1&#154;&#168;&#197;   > 00 31 9A A8 C5 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002C5A896E300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002C5A8968EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002C5A897E5E0, 16 bytes long.
 Data: < &#246;&#151;&#168;&#197;           > 98 F6 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C5A897EA90, 16 bytes long.
 Data: <p&#246;&#151;&#168;&#197;           > 70 F6 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C5A8979A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002C5A897E400, 16 bytes long.
 Data: <H&#246;&#151;&#168;&#197;           > 48 F6 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C5A897F080, 16 bytes long.
 Data: < &#246;&#151;&#168;&#197;           > 20 F6 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C5A897E3B0, 16 bytes long.
 Data: <&#248;&#245;&#151;&#168;&#197;           > F8 F5 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C5A897E9F0, 16 bytes long.
 Data: <&#208;&#245;&#151;&#168;&#197;           > D0 F5 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C5A897A690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002C5A897F300, 16 bytes long.
 Data: <&#248;&#167;&#150;&#168;&#197;           > F8 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C5A8978E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002C5A897EDB0, 16 bytes long.
 Data: <&#208;&#167;&#150;&#168;&#197;           > D0 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C5A897EF40, 16 bytes long.
 Data: <&#168;&#167;&#150;&#168;&#197;           > A8 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C5A897F210, 16 bytes long.
 Data: < &#167;&#150;&#168;&#197;           > 80 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C5A897E540, 16 bytes long.
 Data: <X&#167;&#150;&#168;&#197;           > 58 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C5A897F120, 16 bytes long.
 Data: <0&#167;&#150;&#168;&#197;           > 30 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C5A897E8B0, 16 bytes long.
 Data: < &#167;&#150;&#168;&#197;           > 08 A7 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C5A8979350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002C5A897F0D0, 16 bytes long.
 Data: <&#224;&#166;&#150;&#168;&#197;           > E0 A6 96 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C5A896A6E0, 320 bytes long.
 Data: <&#208;&#240;&#151;&#168;&#197;   P&#147;&#151;&#168;&#197;   > D0 F0 97 A8 C5 02 00 00 50 93 97 A8 C5 02 00 00 
{280} normal block at 0x000002C5A897EAE0, 16 bytes long.
 Data: <&#176;&#245;&#151;&#168;&#197;           > B0 F5 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C5A897EEA0, 16 bytes long.
 Data: < &#245;&#151;&#168;&#197;           > 88 F5 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C5A8979050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002C5A897ED60, 16 bytes long.
 Data: <`&#245;&#151;&#168;&#197;           > 60 F5 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C5A8978FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002C5A897EB30, 16 bytes long.
 Data: <&#168;&#244;&#151;&#168;&#197;           > A8 F4 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C5A897EA40, 16 bytes long.
 Data: < &#244;&#151;&#168;&#197;           > 80 F4 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C5A897E9A0, 16 bytes long.
 Data: <X&#244;&#151;&#168;&#197;           > 58 F4 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C5A897F2B0, 16 bytes long.
 Data: <0&#244;&#151;&#168;&#197;           > 30 F4 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C5A897E900, 16 bytes long.
 Data: < &#244;&#151;&#168;&#197;           > 08 F4 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C5A897E860, 16 bytes long.
 Data: <&#224;&#243;&#151;&#168;&#197;           > E0 F3 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C5A897E810, 16 bytes long.
 Data: < &#167;&#151;&#168;&#197;           > 00 A7 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C5A897A700, 40 bytes long.
 Data: < &#232;&#151;&#168;&#197;   &#192;+ &#170;&#197;   > 10 E8 97 A8 C5 02 00 00 C0 2B 80 AA C5 02 00 00 
{266} normal block at 0x000002C5A897EE50, 16 bytes long.
 Data: <&#192;&#243;&#151;&#168;&#197;           > C0 F3 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C5A897E4F0, 16 bytes long.
 Data: < &#243;&#151;&#168;&#197;           > 98 F3 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C5A8979590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002C5A897E450, 16 bytes long.
 Data: <p&#243;&#151;&#168;&#197;           > 70 F3 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C5A897F370, 992 bytes long.
 Data: <P&#228;&#151;&#168;&#197;    &#149;&#151;&#168;&#197;   > 50 E4 97 A8 C5 02 00 00 90 95 97 A8 C5 02 00 00 
{98} normal block at 0x000002C5A89793B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002C5A896BED0, 16 bytes long.
 Data: <@&#165;&#151;&#168;&#197;           > 40 A5 97 A8 C5 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002C5A897A540, 40 bytes long.
 Data: <&#208;&#190;&#150;&#168;&#197;   &#176;&#147;&#151;&#168;&#197;   > D0 BE 96 A8 C5 02 00 00 B0 93 97 A8 C5 02 00 00 
{75} normal block at 0x000002C5A896BAC0, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002C5A896C600, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C5A896BE80, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C5A896BA70, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C5A896C0B0, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C5A896C3D0, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C5A896C560, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C5A896BA20, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C5A896BD90, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C5A896BB10, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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