Task 38620857

Name hif2a_2_A36_A24_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND2833_0
Workunit 31571958
Created 19 Apr 2026, 12:57:51 UTC
Sent 19 Apr 2026, 12:58:03 UTC
Report deadline 24 Apr 2026, 12:58:03 UTC
Received 20 Apr 2026, 9:18:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 3 hours 57 min 42 sec
CPU time 2 hours 57 min 22 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 451.23 MB
Peak swap size 4.97 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:59:17 (11472): wrapper (7.9.26016): starting
05:59:17 (11472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
05:59:18 (11472): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:59:18 (11472): 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
09:55:54 (11472): C:/Windows/system32/cmd.exe exited; CPU time 10642.671875
09:55:54 (11472): 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: 165569701 bytes.
Dumping objects ->
{3835201} normal block at 0x0000026A4D7DAB40, 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 0x0000026A4F595970, 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 0x0000026A4F5961B0, 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 0x0000026A4F596450, 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 0x0000026A4F595AF0, 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 0x0000026A4D7DAD00, 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 0x0000026A4D7CD360, 8 bytes long.
 Data: <  &#223;Mj   > 00 00 DF 4D 6A 02 00 00 
{3833959} normal block at 0x0000026A4D7CC910, 8 bytes long.
 Data: <&#208; |Mj   > D0 20 7C 4D 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026A4D7D5290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026A4D7C4D90, 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 0x0000026A4D7DBD60, 16 bytes long.
 Data: < &#199;}Mj           > 88 C7 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026A4D7DBCC0, 16 bytes long.
 Data: <`&#199;}Mj           > 60 C7 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026A4D7D2010, 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 0x0000026A4D7DBB30, 16 bytes long.
 Data: <8&#199;}Mj           > 38 C7 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026A4D7DB720, 16 bytes long.
 Data: < &#199;}Mj           > 10 C7 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026A4D7DBE00, 16 bytes long.
 Data: <&#232;&#198;}Mj           > E8 C6 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026A4D7DC1C0, 16 bytes long.
 Data: <&#192;&#198;}Mj           > C0 C6 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026A4D7DAFA0, 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 0x0000026A4D7DBDB0, 16 bytes long.
 Data: <8 |Mj           > 38 17 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026A4D7D24F0, 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 0x0000026A4D7DBFE0, 16 bytes long.
 Data: <  |Mj           > 10 17 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026A4D7DBAE0, 16 bytes long.
 Data: <&#232; |Mj           > E8 16 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026A4D7DC170, 16 bytes long.
 Data: <&#192; |Mj           > C0 16 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026A4D7DC3F0, 16 bytes long.
 Data: <  |Mj           > 98 16 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026A4D7DBA90, 16 bytes long.
 Data: <p |Mj           > 70 16 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026A4D7DC030, 16 bytes long.
 Data: <H |Mj           > 48 16 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026A4D7D2970, 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 0x0000026A4D7DC120, 16 bytes long.
 Data: <  |Mj           > 20 16 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026A4D7C1620, 320 bytes long.
 Data: < &#193;}Mj   p)}Mj   > 20 C1 7D 4D 6A 02 00 00 70 29 7D 4D 6A 02 00 00 
{275} normal block at 0x0000026A4D7DB680, 16 bytes long.
 Data: <&#160;&#198;}Mj           > A0 C6 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026A4D7DC260, 16 bytes long.
 Data: <x&#198;}Mj           > 78 C6 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026A4D7D22B0, 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 0x0000026A4D7DBB80, 16 bytes long.
 Data: <P&#198;}Mj           > 50 C6 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026A4D7D2250, 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 0x0000026A4D7DBBD0, 16 bytes long.
 Data: < &#197;}Mj           > 98 C5 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026A4D7DBEF0, 16 bytes long.
 Data: <p&#197;}Mj           > 70 C5 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026A4D7DB6D0, 16 bytes long.
 Data: <H&#197;}Mj           > 48 C5 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026A4D7DB950, 16 bytes long.
 Data: < &#197;}Mj           > 20 C5 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026A4D7DB9F0, 16 bytes long.
 Data: <&#248;&#196;}Mj           > F8 C4 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026A4D7DBA40, 16 bytes long.
 Data: <&#208;&#196;}Mj           > D0 C4 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026A4D7DC0D0, 16 bytes long.
 Data: <0&#175;}Mj           > 30 AF 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026A4D7DAF30, 40 bytes long.
 Data: <&#208;&#192;}Mj    &#173;}Mj   > D0 C0 7D 4D 6A 02 00 00 00 AD 7D 4D 6A 02 00 00 
{261} normal block at 0x0000026A4D7DC3A0, 16 bytes long.
 Data: <&#176;&#196;}Mj           > B0 C4 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026A4D7DB7C0, 16 bytes long.
 Data: < &#196;}Mj           > 88 C4 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026A4D7D21F0, 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 0x0000026A4D7DB8B0, 16 bytes long.
 Data: <`&#196;}Mj           > 60 C4 7D 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026A4D7DC460, 992 bytes long.
 Data: <&#176;&#184;}Mj   &#240;!}Mj   > B0 B8 7D 4D 6A 02 00 00 F0 21 7D 4D 6A 02 00 00 
{93} normal block at 0x0000026A4D7D2550, 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 0x0000026A4D7CC4B0, 16 bytes long.
 Data: <P |Mj           > 50 18 7C 4D 6A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026A4D7C1850, 40 bytes long.
 Data: <&#176;&#196;|Mj   P%}Mj   > B0 C4 7C 4D 6A 02 00 00 50 25 7D 4D 6A 02 00 00 
{70} normal block at 0x0000026A4D7CCDC0, 16 bytes long.
 Data: < &#234;&#213;&#169;&#247;           > 80 EA D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026A4D7CD130, 16 bytes long.
 Data: <@&#233;&#213;&#169;&#247;           > 40 E9 D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026A4D7CC8C0, 16 bytes long.
 Data: <&#248;W&#210;&#169;&#247;           > F8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026A4D7CD270, 16 bytes long.
 Data: <&#216;W&#210;&#169;&#247;           > D8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026A4D7CC870, 16 bytes long.
 Data: <P &#210;&#169;&#247;           > 50 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026A4D7CCB90, 16 bytes long.
 Data: <0 &#210;&#169;&#247;           > 30 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026A4D7CC7D0, 16 bytes long.
 Data: <&#224; &#210;&#169;&#247;           > E0 02 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026A4D7CCBE0, 16 bytes long.
 Data: <  &#210;&#169;&#247;           > 10 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026A4D7CCFF0, 16 bytes long.
 Data: <p &#210;&#169;&#247;           > 70 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026A4D7CC6E0, 16 bytes long.
 Data: < &#192;&#208;&#169;&#247;           > 18 C0 D0 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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