Task 38615177

Name p38_2_A09_A08_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7131_0
Workunit 31567479
Created 17 Apr 2026, 16:47:12 UTC
Sent 17 Apr 2026, 16:47:49 UTC
Report deadline 22 Apr 2026, 16:47:49 UTC
Received 17 Apr 2026, 23:04:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 6 hours 15 min 53 sec
CPU time 6 hours 0 min 15 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 687.74 MB
Peak swap size 5.34 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:49:07 (10380): wrapper (7.9.26016): starting
09:49:07 (10380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
09:49:08 (10380): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:49:08 (10380): 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
16:04:03 (10380): C:/Windows/system32/cmd.exe exited; CPU time 21615.125000
16:04:03 (10380): 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: 244123393 bytes.
Dumping objects ->
{3835201} normal block at 0x000002BB15DCA360, 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 0x000002BB17B7A280, 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 0x000002BB17B7A220, 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 0x000002BB17B7A1C0, 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 0x000002BB17B7A340, 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 0x000002BB15DCA0C0, 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 0x000002BB15DBE4C0, 8 bytes long.
 Data: <  ' &#187;   > 00 00 27 16 BB 02 00 00 
{3833959} normal block at 0x000002BB15DBE380, 8 bytes long.
 Data: <&#208; &#219; &#187;   > D0 20 DB 15 BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002BB15DB50B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BB15DB69D0, 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 0x000002BB15DCAE50, 16 bytes long.
 Data: < &#185;&#220; &#187;           > 18 B9 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BB15DCB260, 16 bytes long.
 Data: <&#240;&#184;&#220; &#187;           > F0 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BB15DC4290, 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 0x000002BB15DCB300, 16 bytes long.
 Data: <&#200;&#184;&#220; &#187;           > C8 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BB15DCADB0, 16 bytes long.
 Data: <&#160;&#184;&#220; &#187;           > A0 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BB15DCAD60, 16 bytes long.
 Data: <x&#184;&#220; &#187;           > 78 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BB15DCAD10, 16 bytes long.
 Data: <P&#184;&#220; &#187;           > 50 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BB15DCA130, 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 0x000002BB15DCABD0, 16 bytes long.
 Data: <8 &#219; &#187;           > 38 17 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BB15DC3F90, 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 0x000002BB15DCAB80, 16 bytes long.
 Data: <  &#219; &#187;           > 10 17 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BB15DCB3A0, 16 bytes long.
 Data: <&#232; &#219; &#187;           > E8 16 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BB15DCAAE0, 16 bytes long.
 Data: <&#192; &#219; &#187;           > C0 16 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BB15DCA9A0, 16 bytes long.
 Data: <  &#219; &#187;           > 98 16 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BB15DCAC20, 16 bytes long.
 Data: <p &#219; &#187;           > 70 16 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BB15DCB210, 16 bytes long.
 Data: <H &#219; &#187;           > 48 16 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BB15DC3CF0, 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 0x000002BB15DCAE00, 16 bytes long.
 Data: <  &#219; &#187;           > 20 16 DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BB15DB1620, 320 bytes long.
 Data: < &#174;&#220; &#187;   &#240;<&#220; &#187;   > 00 AE DC 15 BB 02 00 00 F0 3C DC 15 BB 02 00 00 
{275} normal block at 0x000002BB15DCA770, 16 bytes long.
 Data: <0&#184;&#220; &#187;           > 30 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BB15DCB1C0, 16 bytes long.
 Data: < &#184;&#220; &#187;           > 08 B8 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BB15DC35D0, 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 0x000002BB15DCA900, 16 bytes long.
 Data: <&#224;&#183;&#220; &#187;           > E0 B7 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BB15DC4410, 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 0x000002BB15DCA8B0, 16 bytes long.
 Data: <(&#183;&#220; &#187;           > 28 B7 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BB15DCA810, 16 bytes long.
 Data: < &#183;&#220; &#187;           > 00 B7 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BB15DCB2B0, 16 bytes long.
 Data: <&#216;&#182;&#220; &#187;           > D8 B6 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BB15DCB170, 16 bytes long.
 Data: <&#176;&#182;&#220; &#187;           > B0 B6 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BB15DCA7C0, 16 bytes long.
 Data: < &#182;&#220; &#187;           > 88 B6 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BB15DCA9F0, 16 bytes long.
 Data: <`&#182;&#220; &#187;           > 60 B6 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BB15DCAA90, 16 bytes long.
 Data: <@&#164;&#220; &#187;           > 40 A4 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BB15DCA440, 40 bytes long.
 Data: < &#170;&#220; &#187;   &#192;&#160;&#220; &#187;   > 90 AA DC 15 BB 02 00 00 C0 A0 DC 15 BB 02 00 00 
{261} normal block at 0x000002BB15DCB120, 16 bytes long.
 Data: <@&#182;&#220; &#187;           > 40 B6 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BB15DCA630, 16 bytes long.
 Data: < &#182;&#220; &#187;           > 18 B6 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BB15DC3990, 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 0x000002BB15DCB580, 16 bytes long.
 Data: <&#240;&#181;&#220; &#187;           > F0 B5 DC 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BB15DCB5F0, 992 bytes long.
 Data: < &#181;&#220; &#187;    9&#220; &#187;   > 80 B5 DC 15 BB 02 00 00 90 39 DC 15 BB 02 00 00 
{93} normal block at 0x000002BB15DC4110, 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 0x000002BB15DBE1A0, 16 bytes long.
 Data: < -&#219; &#187;           > 90 2D DB 15 BB 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002BB15DB2D90, 40 bytes long.
 Data: <&#160;&#225;&#219; &#187;    A&#220; &#187;   > A0 E1 DB 15 BB 02 00 00 10 41 DC 15 BB 02 00 00 
{70} normal block at 0x000002BB15DBDD40, 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 0x000002BB15DBE1F0, 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 0x000002BB15DBD930, 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 0x000002BB15DBD890, 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 0x000002BB15DBE100, 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 0x000002BB15DBD7A0, 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 0x000002BB15DBDC50, 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 0x000002BB15DBDED0, 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 0x000002BB15DBDD90, 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 0x000002BB15DBE060, 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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