Task 38609059

Name p38_A05_A13_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND6735_1
Workunit 31561422
Created 14 Apr 2026, 20:41:23 UTC
Sent 14 Apr 2026, 20:41:32 UTC
Report deadline 19 Apr 2026, 20:41:32 UTC
Received 15 Apr 2026, 17:11:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605003
Run time 4 hours 20 min 33 sec
CPU time 4 hours 13 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.95 MB
Peak swap size 13.01 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:35:46 (19600): wrapper (7.9.26016): starting
13:35:46 (19600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
13:35:47 (19600): Library/usr/bin/tar.exe exited; CPU time 0.046875
13:35:47 (19600): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
18:43:55 (19600): C:/Windows/system32/cmd.exe exited; CPU time 15209.031250
18:43:55 (19600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 611685001 bytes.
Dumping objects ->
{3835647} normal block at 0x0000023BC21B4D30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835636} normal block at 0x0000023BC3F26B30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835625} normal block at 0x0000023BC3F26EF0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835614} normal block at 0x0000023BC3F27010, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835603} normal block at 0x0000023BC3F269B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835572} normal block at 0x0000023BC21B4A20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835561} normal block at 0x0000023BC221A410, 140 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) : {3835558} normal block at 0x0000023BC21ACFD0, 8 bytes long.
 Data: <   &#194;;   > 00 00 14 C2 3B 02 00 00 
{3834731} normal block at 0x0000023BC221A000, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000023BC21ADD40, 8 bytes long.
 Data: <p&#215; &#194;;   > 70 D7 19 C2 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023BC21A11A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023BC21A1C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023BC21B6010, 16 bytes long.
 Data: <xf &#194;;           > 78 66 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023BC21B5A70, 16 bytes long.
 Data: <Pf &#194;;           > 50 66 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023BC21B0C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023BC21B5610, 16 bytes long.
 Data: <(f &#194;;           > 28 66 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023BC21B5C50, 16 bytes long.
 Data: < f &#194;;           > 00 66 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023BC21B5DE0, 16 bytes long.
 Data: <&#216;e &#194;;           > D8 65 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023BC21B5700, 16 bytes long.
 Data: <&#176;e &#194;;           > B0 65 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BC21B4B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023BC21B5AC0, 16 bytes long.
 Data: <&#200;&#242; &#194;;           > C8 F2 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023BC21B1280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023BC21B59D0, 16 bytes long.
 Data: <&#160;&#242; &#194;;           > A0 F2 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023BC21B5520, 16 bytes long.
 Data: <x&#242; &#194;;           > 78 F2 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023BC21B5E80, 16 bytes long.
 Data: <P&#242; &#194;;           > 50 F2 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023BC21B54D0, 16 bytes long.
 Data: <(&#242; &#194;;           > 28 F2 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BC21B62E0, 16 bytes long.
 Data: < &#242; &#194;;           > 00 F2 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023BC21B6290, 16 bytes long.
 Data: <&#216;&#241; &#194;;           > D8 F1 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023BC21B14C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023BC21B5E30, 16 bytes long.
 Data: <&#176;&#241; &#194;;           > B0 F1 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BC219F1B0, 320 bytes long.
 Data: <0^ &#194;;   &#192;  &#194;;   > 30 5E 1B C2 3B 02 00 00 C0 14 1B C2 3B 02 00 00 
{279} normal block at 0x0000023BC21B5980, 16 bytes long.
 Data: < e &#194;;           > 90 65 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BC21B5F20, 16 bytes long.
 Data: <he &#194;;           > 68 65 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BC21B0B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023BC21B5ED0, 16 bytes long.
 Data: <@e &#194;;           > 40 65 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BC21B0B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023BC21B60B0, 16 bytes long.
 Data: < d &#194;;           > 88 64 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023BC21B5B60, 16 bytes long.
 Data: <`d &#194;;           > 60 64 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023BC21B61F0, 16 bytes long.
 Data: <8d &#194;;           > 38 64 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023BC21B5FC0, 16 bytes long.
 Data: < d &#194;;           > 10 64 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023BC21B5430, 16 bytes long.
 Data: <&#232;c &#194;;           > E8 63 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BC21B5D90, 16 bytes long.
 Data: <&#192;c &#194;;           > C0 63 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BC21B61A0, 16 bytes long.
 Data: <&#224;K &#194;;           > E0 4B 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BC21B4BE0, 40 bytes long.
 Data: <&#160;a &#194;;    J &#194;;   > A0 61 1B C2 3B 02 00 00 20 4A 1B C2 3B 02 00 00 
{265} normal block at 0x0000023BC21B5840, 16 bytes long.
 Data: <&#160;c &#194;;           > A0 63 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BC21B5480, 16 bytes long.
 Data: <xc &#194;;           > 78 63 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023BC21B0AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023BC21B6240, 16 bytes long.
 Data: <Pc &#194;;           > 50 63 1B C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BC21B6350, 992 bytes long.
 Data: <@b &#194;;   &#160;  &#194;;   > 40 62 1B C2 3B 02 00 00 A0 0A 1B C2 3B 02 00 00 
{97} normal block at 0x0000023BC21B09E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023BC21AD3E0, 16 bytes long.
 Data: <`&#229; &#194;;           > 60 E5 19 C2 3B 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023BC219E560, 40 bytes long.
 Data: <&#224;&#211; &#194;;   &#224;	 &#194;;   > E0 D3 1A C2 3B 02 00 00 E0 09 1B C2 3B 02 00 00 
{74} normal block at 0x0000023BC21AD8E0, 16 bytes long.
 Data: < &#234;&#172;A&#247;           > 80 EA AC 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023BC21AD6B0, 16 bytes long.
 Data: <@&#233;&#172;A&#247;           > 40 E9 AC 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023BC21AD340, 16 bytes long.
 Data: <&#248;W&#169;A&#247;           > F8 57 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023BC21AD890, 16 bytes long.
 Data: <&#216;W&#169;A&#247;           > D8 57 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023BC21ADA70, 16 bytes long.
 Data: <P &#169;A&#247;           > 50 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023BC21AD1B0, 16 bytes long.
 Data: <0 &#169;A&#247;           > 30 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023BC21ACEE0, 16 bytes long.
 Data: <&#224; &#169;A&#247;           > E0 02 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BC21AD250, 16 bytes long.
 Data: <  &#169;A&#247;           > 10 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BC21AD570, 16 bytes long.
 Data: <p &#169;A&#247;           > 70 04 A9 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BC21AD660, 16 bytes long.
 Data: < &#192;&#167;A&#247;           > 18 C0 A7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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