Task 38619596

Name hif2a_2_A29_A37_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND1970_0
Workunit 31570938
Created 18 Apr 2026, 23:49:13 UTC
Sent 18 Apr 2026, 23:49:21 UTC
Report deadline 23 Apr 2026, 23:49:21 UTC
Received 19 Apr 2026, 2:14:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 2 hours 24 min 41 sec
CPU time 2 hours 26 min 39 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 461.98 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>
19:50:05 (8244): wrapper (7.9.26016): starting
19:50:05 (8244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
19:50:06 (8244): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:06 (8244): 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
22:13:39 (8244): C:/Windows/system32/cmd.exe exited; CPU time 8799.328125
22:13:39 (8244): 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: 151955865 bytes.
Dumping objects ->
{3835594} normal block at 0x00000215B8A014F0, 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 0x00000215B8A00D10, 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 0x00000215B8A011E0, 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 0x00000215B8A00F40, 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 0x00000215B8A01090, 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 0x00000215B8B1F4C0, 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 0x00000215B8B37440, 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 0x00000215B6EEE3B0, 8 bytes long.
 Data: <  &#228;&#182;    > 00 00 E4 B6 15 02 00 00 
{3834715} normal block at 0x00000215B8B372E0, 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 0x00000215B6EEED60, 8 bytes long.
 Data: < 1&#241;&#182;    > 00 31 F1 B6 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000215B6EDDB80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000215B6ED9990, 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 0x00000215B6EEF260, 16 bytes long.
 Data: < &#246;&#238;&#182;            > 98 F6 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000215B6EEEF90, 16 bytes long.
 Data: <p&#246;&#238;&#182;            > 70 F6 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000215B6EE9170, 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 0x00000215B6EEECC0, 16 bytes long.
 Data: <H&#246;&#238;&#182;            > 48 F6 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000215B6EEEDB0, 16 bytes long.
 Data: < &#246;&#238;&#182;            > 20 F6 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000215B6EEF2B0, 16 bytes long.
 Data: <&#248;&#245;&#238;&#182;            > F8 F5 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000215B6EEF170, 16 bytes long.
 Data: <&#208;&#245;&#238;&#182;            > D0 F5 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000215B6EEA930, 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 0x00000215B6EEE810, 16 bytes long.
 Data: <&#248;&#167;&#237;&#182;            > F8 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000215B6EE9650, 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 0x00000215B6EEEC70, 16 bytes long.
 Data: <&#208;&#167;&#237;&#182;            > D0 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000215B6EEE680, 16 bytes long.
 Data: <&#168;&#167;&#237;&#182;            > A8 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215B6EEEC20, 16 bytes long.
 Data: < &#167;&#237;&#182;            > 80 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000215B6EEE7C0, 16 bytes long.
 Data: <X&#167;&#237;&#182;            > 58 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000215B6EEE770, 16 bytes long.
 Data: <0&#167;&#237;&#182;            > 30 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215B6EEEF40, 16 bytes long.
 Data: < &#167;&#237;&#182;            > 08 A7 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215B6EE9350, 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 0x00000215B6EEEB30, 16 bytes long.
 Data: <&#224;&#166;&#237;&#182;            > E0 A6 ED B6 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215B6EDA6E0, 320 bytes long.
 Data: <0&#235;&#238;&#182;    P&#147;&#238;&#182;    > 30 EB EE B6 15 02 00 00 50 93 EE B6 15 02 00 00 
{280} normal block at 0x00000215B6EEE950, 16 bytes long.
 Data: <&#176;&#245;&#238;&#182;            > B0 F5 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215B6EEEAE0, 16 bytes long.
 Data: < &#245;&#238;&#182;            > 88 F5 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000215B6EE90B0, 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 0x00000215B6EEF210, 16 bytes long.
 Data: <`&#245;&#238;&#182;            > 60 F5 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000215B6EE99B0, 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 0x00000215B6EEEBD0, 16 bytes long.
 Data: <&#168;&#244;&#238;&#182;            > A8 F4 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215B6EEEA90, 16 bytes long.
 Data: < &#244;&#238;&#182;            > 80 F4 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000215B6EEE450, 16 bytes long.
 Data: <X&#244;&#238;&#182;            > 58 F4 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000215B6EEF1C0, 16 bytes long.
 Data: <0&#244;&#238;&#182;            > 30 F4 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000215B6EEEA40, 16 bytes long.
 Data: < &#244;&#238;&#182;            > 08 F4 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000215B6EEE9F0, 16 bytes long.
 Data: <&#224;&#243;&#238;&#182;            > E0 F3 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215B6EEE6D0, 16 bytes long.
 Data: <&#192;&#168;&#238;&#182;            > C0 A8 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215B6EEA8C0, 40 bytes long.
 Data: <&#208;&#230;&#238;&#182;    &#192;&#244;&#177;&#184;    > D0 E6 EE B6 15 02 00 00 C0 F4 B1 B8 15 02 00 00 
{266} normal block at 0x00000215B6EEEFE0, 16 bytes long.
 Data: <&#192;&#243;&#238;&#182;            > C0 F3 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215B6EEE9A0, 16 bytes long.
 Data: < &#243;&#238;&#182;            > 98 F3 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215B6EE9950, 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 0x00000215B6EEEB80, 16 bytes long.
 Data: <p&#243;&#238;&#182;            > 70 F3 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000215B6EEF370, 992 bytes long.
 Data: < &#235;&#238;&#182;    P &#238;&#182;    > 80 EB EE B6 15 02 00 00 50 99 EE B6 15 02 00 00 
{98} normal block at 0x00000215B6EE9290, 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 0x00000215B6EDC510, 16 bytes long.
 Data: < &#167;&#238;&#182;            > 00 A7 EE B6 15 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000215B6EEA700, 40 bytes long.
 Data: < &#197;&#237;&#182;     &#146;&#238;&#182;    > 10 C5 ED B6 15 02 00 00 90 92 EE B6 15 02 00 00 
{75} normal block at 0x00000215B6EDC1F0, 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 0x00000215B6EDC100, 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 0x00000215B6EDBC00, 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 0x00000215B6EDC060, 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 0x00000215B6EDC5B0, 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 0x00000215B6EDC010, 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 0x00000215B6EDC4C0, 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 0x00000215B6EDBA70, 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 0x00000215B6EDBC50, 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 0x00000215B6EDC0B0, 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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