Task 38607692

Name hif2a_A41_A38_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5346_0
Workunit 31561143
Created 14 Apr 2026, 12:49:02 UTC
Sent 14 Apr 2026, 12:49:10 UTC
Report deadline 19 Apr 2026, 12:49:10 UTC
Received 14 Apr 2026, 19:01:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 2 hours 28 min 55 sec
CPU time 2 hours 19 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.05 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:33:26 (18708): wrapper (7.9.26016): starting
18:33:26 (18708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
18:33:27 (18708): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:33:27 (18708): 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 'D:\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 'D:\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
21:01:29 (18708): C:/Windows/system32/cmd.exe exited; CPU time 8368.046875
21:01:29 (18708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 131085661 bytes.
Dumping objects ->
{3835573} normal block at 0x000001A53BF97550, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x000001A53DE38570, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x000001A53DE374F0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x000001A53DE37BB0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x000001A53DE37D30, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x000001A53BF97470, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001A53BF8AD30, 200 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) : {3835484} normal block at 0x000001A53BF900A0, 8 bytes long.
 Data: <  I<&#165;   > 00 00 49 3C A5 01 00 00 
{3834707} normal block at 0x000001A53BF8B170, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001A53BF8F8D0, 8 bytes long.
 Data: < &#190;&#251;;&#165;   > 10 BE FB 3B A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A53BF82120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A53BF805A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A53BF97D90, 16 bytes long.
 Data: < &#241;&#248;;&#165;           > 88 F1 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A53BF98150, 16 bytes long.
 Data: <`&#241;&#248;;&#165;           > 60 F1 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A53BF92720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A53BF97C00, 16 bytes long.
 Data: <8&#241;&#248;;&#165;           > 38 F1 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A53BF97A20, 16 bytes long.
 Data: < &#241;&#248;;&#165;           > 10 F1 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A53BF97ED0, 16 bytes long.
 Data: <&#232;&#240;&#248;;&#165;           > E8 F0 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A53BF98380, 16 bytes long.
 Data: <&#192;&#240;&#248;;&#165;           > C0 F0 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A53BF97400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A53BF97F20, 16 bytes long.
 Data: < &#241;&#247;;&#165;           > 88 F1 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A53BF92BA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A53BF987E0, 16 bytes long.
 Data: <`&#241;&#247;;&#165;           > 60 F1 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A53BF98100, 16 bytes long.
 Data: <8&#241;&#247;;&#165;           > 38 F1 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A53BF986F0, 16 bytes long.
 Data: < &#241;&#247;;&#165;           > 10 F1 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A53BF97890, 16 bytes long.
 Data: <&#232;&#240;&#247;;&#165;           > E8 F0 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A53BF98240, 16 bytes long.
 Data: <&#192;&#240;&#247;;&#165;           > C0 F0 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A53BF97C50, 16 bytes long.
 Data: < &#240;&#247;;&#165;           > 98 F0 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A53BF92AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A53BF98510, 16 bytes long.
 Data: <p&#240;&#247;;&#165;           > 70 F0 F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A53BF7F070, 320 bytes long.
 Data: < &#133;&#249;;&#165;   &#224;*&#249;;&#165;   > 10 85 F9 3B A5 01 00 00 E0 2A F9 3B A5 01 00 00 
{274} normal block at 0x000001A53BF98330, 16 bytes long.
 Data: <&#160;&#240;&#248;;&#165;           > A0 F0 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A53BF980B0, 16 bytes long.
 Data: <x&#240;&#248;;&#165;           > 78 F0 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A53BF92900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A53BF98060, 16 bytes long.
 Data: <P&#240;&#248;;&#165;           > 50 F0 F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A53BF92A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A53BF982E0, 16 bytes long.
 Data: < &#239;&#248;;&#165;           > 98 EF F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A53BF98740, 16 bytes long.
 Data: <p&#239;&#248;;&#165;           > 70 EF F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A53BF98010, 16 bytes long.
 Data: <H&#239;&#248;;&#165;           > 48 EF F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A53BF97BB0, 16 bytes long.
 Data: < &#239;&#248;;&#165;           > 20 EF F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A53BF97980, 16 bytes long.
 Data: <&#248;&#238;&#248;;&#165;           > F8 EE F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A53BF97B60, 16 bytes long.
 Data: <&#208;&#238;&#248;;&#165;           > D0 EE F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A53BF97E30, 16 bytes long.
 Data: <&#160;v&#249;;&#165;           > A0 76 F9 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A53BF976A0, 40 bytes long.
 Data: <0~&#249;;&#165;   pt&#249;;&#165;   > 30 7E F9 3B A5 01 00 00 70 74 F9 3B A5 01 00 00 
{260} normal block at 0x000001A53BF98290, 16 bytes long.
 Data: <&#176;&#238;&#248;;&#165;           > B0 EE F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A53BF98600, 16 bytes long.
 Data: < &#238;&#248;;&#165;           > 88 EE F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A53BF92660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A53BF978E0, 16 bytes long.
 Data: <`&#238;&#248;;&#165;           > 60 EE F8 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A53BF8EE60, 992 bytes long.
 Data: <&#224;x&#249;;&#165;   `&&#249;;&#165;   > E0 78 F9 3B A5 01 00 00 60 26 F9 3B A5 01 00 00 
{92} normal block at 0x000001A53BF928A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A53BF8FA10, 16 bytes long.
 Data: < &#191;&#247;;&#165;           > 80 BF F7 3B A5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A53BF7BF80, 40 bytes long.
 Data: < &#250;&#248;;&#165;   &#160;(&#249;;&#165;   > 10 FA F8 3B A5 01 00 00 A0 28 F9 3B A5 01 00 00 
{69} normal block at 0x000001A53BF8F920, 16 bytes long.
 Data: < &#234;&#230;&#149;&#247;           > 80 EA E6 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A53BF8FF60, 16 bytes long.
 Data: <@&#233;&#230;&#149;&#247;           > 40 E9 E6 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A53BF8FE70, 16 bytes long.
 Data: <&#248;W&#227;&#149;&#247;           > F8 57 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A53BF8F510, 16 bytes long.
 Data: <&#216;W&#227;&#149;&#247;           > D8 57 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A53BF8F4C0, 16 bytes long.
 Data: <P &#227;&#149;&#247;           > 50 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A53BF903C0, 16 bytes long.
 Data: <0 &#227;&#149;&#247;           > 30 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A53BF8F740, 16 bytes long.
 Data: <&#224; &#227;&#149;&#247;           > E0 02 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A53BF8F790, 16 bytes long.
 Data: <  &#227;&#149;&#247;           > 10 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A53BF8F830, 16 bytes long.
 Data: <p &#227;&#149;&#247;           > 70 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A53BF90410, 16 bytes long.
 Data: < &#192;&#225;&#149;&#247;           > 18 C0 E1 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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