Task 38623667

Name hif2a_A12_A23_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9798_1
Workunit 31565873
Created 21 Apr 2026, 19:22:16 UTC
Sent 21 Apr 2026, 19:22:18 UTC
Report deadline 26 Apr 2026, 19:22:18 UTC
Received 21 Apr 2026, 22:35:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 3 hours 12 min 53 sec
CPU time 2 hours 53 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.80 MB
Peak swap size 4.95 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:23:30 (10740): wrapper (7.9.26016): starting
12:23:30 (10740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
12:23:31 (10740): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:31 (10740): 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\1\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\1\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
15:35:25 (10740): C:/Windows/system32/cmd.exe exited; CPU time 10386.187500
15:35:25 (10740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 122955967 bytes.
Dumping objects ->
{3835201} normal block at 0x000001F945CE95C0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x000001F947979860, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x000001F947979440, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x000001F9479788A0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x000001F9479792C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x000001F945CE9940, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001F945CDDEB0, 8 bytes long.
 Data: <  &#198;E&#249;   > 00 00 C6 45 F9 01 00 00 
{3833959} normal block at 0x000001F945CDDE60, 8 bytes long.
 Data: <&#208; &#205;E&#249;   > D0 20 CD 45 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F945CD4840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F945CD55D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F945CEA820, 16 bytes long.
 Data: <&#232;&#178;&#206;E&#249;           > E8 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F945CEA7D0, 16 bytes long.
 Data: <&#192;&#178;&#206;E&#249;           > C0 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F945CE3560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F945CEA0A0, 16 bytes long.
 Data: < &#178;&#206;E&#249;           > 98 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F945CEA780, 16 bytes long.
 Data: <p&#178;&#206;E&#249;           > 70 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F945CEA050, 16 bytes long.
 Data: <H&#178;&#206;E&#249;           > 48 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F945CEA000, 16 bytes long.
 Data: < &#178;&#206;E&#249;           > 20 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F945CE97F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F945CEAF50, 16 bytes long.
 Data: <8 &#205;E&#249;           > 38 17 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F945CE3260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F945CEAE60, 16 bytes long.
 Data: <  &#205;E&#249;           > 10 17 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F945CEA690, 16 bytes long.
 Data: <&#232; &#205;E&#249;           > E8 16 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F945CEA280, 16 bytes long.
 Data: <&#192; &#205;E&#249;           > C0 16 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F945CEAE10, 16 bytes long.
 Data: <  &#205;E&#249;           > 98 16 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F945CEABE0, 16 bytes long.
 Data: <p &#205;E&#249;           > 70 16 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F945CEAF00, 16 bytes long.
 Data: <H &#205;E&#249;           > 48 16 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F945CE2E40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F945CEA4B0, 16 bytes long.
 Data: <  &#205;E&#249;           > 20 16 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F945CD1620, 320 bytes long.
 Data: <&#176;&#164;&#206;E&#249;   @.&#206;E&#249;   > B0 A4 CE 45 F9 01 00 00 40 2E CE 45 F9 01 00 00 
{275} normal block at 0x000001F945CEA5F0, 16 bytes long.
 Data: < &#178;&#206;E&#249;           > 00 B2 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F945CEA6E0, 16 bytes long.
 Data: <&#216;&#177;&#206;E&#249;           > D8 B1 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F945CE31A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F945CEADC0, 16 bytes long.
 Data: <&#176;&#177;&#206;E&#249;           > B0 B1 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F945CE2DE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F945CEA410, 16 bytes long.
 Data: <&#248;&#176;&#206;E&#249;           > F8 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F945CEAD70, 16 bytes long.
 Data: <&#208;&#176;&#206;E&#249;           > D0 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F945CEA0F0, 16 bytes long.
 Data: <&#168;&#176;&#206;E&#249;           > A8 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F945CEA3C0, 16 bytes long.
 Data: < &#176;&#206;E&#249;           > 80 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F945CEA1E0, 16 bytes long.
 Data: <X&#176;&#206;E&#249;           > 58 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F945CEA5A0, 16 bytes long.
 Data: <0&#176;&#206;E&#249;           > 30 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F945CEA550, 16 bytes long.
 Data: <0&#150;&#206;E&#249;           > 30 96 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F945CE9630, 40 bytes long.
 Data: <P&#165;&#206;E&#249;   @ &#206;E&#249;   > 50 A5 CE 45 F9 01 00 00 40 99 CE 45 F9 01 00 00 
{261} normal block at 0x000001F945CEAA50, 16 bytes long.
 Data: < &#176;&#206;E&#249;           > 10 B0 CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F945CEAAF0, 16 bytes long.
 Data: <&#232;&#175;&#206;E&#249;           > E8 AF CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F945CE3020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F945CEA500, 16 bytes long.
 Data: <&#192;&#175;&#206;E&#249;           > C0 AF CE 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F945CEAFC0, 992 bytes long.
 Data: < &#165;&#206;E&#249;    0&#206;E&#249;   > 00 A5 CE 45 F9 01 00 00 20 30 CE 45 F9 01 00 00 
{93} normal block at 0x000001F945CE3320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F945CDDCD0, 16 bytes long.
 Data: < &&#205;E&#249;           > 10 26 CD 45 F9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F945CD2610, 40 bytes long.
 Data: <&#208;&#220;&#205;E&#249;    3&#206;E&#249;   > D0 DC CD 45 F9 01 00 00 20 33 CE 45 F9 01 00 00 
{70} normal block at 0x000001F945CDDC80, 16 bytes long.
 Data: < &#234;T &#247;           > 80 EA 54 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F945CDD6E0, 16 bytes long.
 Data: <@&#233;T &#247;           > 40 E9 54 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F945CDD7D0, 16 bytes long.
 Data: <&#248;WQ &#247;           > F8 57 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F945CDD320, 16 bytes long.
 Data: <&#216;WQ &#247;           > D8 57 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F945CDD550, 16 bytes long.
 Data: <P Q &#247;           > 50 04 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F945CDDBE0, 16 bytes long.
 Data: <0 Q &#247;           > 30 04 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F945CDD9B0, 16 bytes long.
 Data: <&#224; Q &#247;           > E0 02 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F945CDDB40, 16 bytes long.
 Data: <  Q &#247;           > 10 04 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F945CDD2D0, 16 bytes long.
 Data: <p Q &#247;           > 70 04 51 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F945CDD370, 16 bytes long.
 Data: < &#192;O &#247;           > 18 C0 4F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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