Task 38618653

Name p38_2_A16_A02_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND8362_1
Workunit 31570103
Created 18 Apr 2026, 14:34:56 UTC
Sent 18 Apr 2026, 14:35:01 UTC
Report deadline 23 Apr 2026, 14:35:01 UTC
Received 18 Apr 2026, 23:25:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619891
Run time 4 hours 15 min 31 sec
CPU time 4 hours 15 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,318.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.91 MB
Peak swap size 11.37 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:15:41 (50012): wrapper (7.9.26016): starting
13:15:41 (50012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
13:15:43 (50012): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:15:43 (50012): 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:\ProgramData\BOINC\slots\0\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:\ProgramData\BOINC\slots\0\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
17:24:26 (50012): C:/Windows/system32/cmd.exe exited; CPU time 15331.656250
17:24:26 (50012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 320252233 bytes.
Dumping objects ->
{3835292} normal block at 0x0000025CB0512920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x0000025CB0512450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000025CB0512BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x0000025CAE005890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000025CAE005820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x0000025CB0510ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835204} normal block at 0x0000025CADFFA740, 8 bytes long.
 Data: <   &#174;\   > 00 00 1C AE 5C 02 00 00 
{3833997} normal block at 0x0000025CADFF9E80, 8 bytes long.
 Data: <&#160;&#199;h&#176;\   > A0 C7 68 B0 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000025CADFF2280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x0000025CADFFC010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{314} normal block at 0x0000025CAE008B00, 16 bytes long.
 Data: <x&#149; &#174;\           > 78 95 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x0000025CAE008C40, 16 bytes long.
 Data: <P&#149; &#174;\           > 50 95 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000025CAE005F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{311} normal block at 0x0000025CAE008AB0, 16 bytes long.
 Data: <(&#149; &#174;\           > 28 95 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000025CAE008A60, 16 bytes long.
 Data: < &#149; &#174;\           > 00 95 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000025CAE008A10, 16 bytes long.
 Data: <&#216;&#148; &#174;\           > D8 94 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000025CAE008060, 16 bytes long.
 Data: <&#176;&#148; &#174;\           > B0 94 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000025CAE005A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{306} normal block at 0x0000025CAE0088D0, 16 bytes long.
 Data: <8 &#255;&#173;\           > 38 11 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025CAE0066F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{304} normal block at 0x0000025CAE008DD0, 16 bytes long.
 Data: <  &#255;&#173;\           > 10 11 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025CAE008D30, 16 bytes long.
 Data: <&#232; &#255;&#173;\           > E8 10 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025CAE008F60, 16 bytes long.
 Data: <&#192; &#255;&#173;\           > C0 10 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025CAE008880, 16 bytes long.
 Data: <  &#255;&#173;\           > 98 10 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025CAE008420, 16 bytes long.
 Data: <p &#255;&#173;\           > 70 10 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025CAE0089C0, 16 bytes long.
 Data: <H &#255;&#173;\           > 48 10 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025CAE006810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{296} normal block at 0x0000025CAE008BF0, 16 bytes long.
 Data: <  &#255;&#173;\           > 20 10 FF AD 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025CADFF1020, 320 bytes long.
 Data: <&#240;&#139; &#174;\    h &#174;\   > F0 8B 00 AE 5C 02 00 00 10 68 00 AE 5C 02 00 00 
{294} normal block at 0x0000025CAE008560, 16 bytes long.
 Data: < &#148; &#174;\           > 90 94 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025CAE008790, 16 bytes long.
 Data: <h&#148; &#174;\           > 68 94 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025CAE006330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{291} normal block at 0x0000025CAE008380, 16 bytes long.
 Data: <@&#148; &#174;\           > 40 94 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CAE0068D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{289} normal block at 0x0000025CAE008830, 16 bytes long.
 Data: < &#147; &#174;\           > 88 93 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CAE0085B0, 16 bytes long.
 Data: <`&#147; &#174;\           > 60 93 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025CAE008920, 16 bytes long.
 Data: <8&#147; &#174;\           > 38 93 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025CAE008EC0, 16 bytes long.
 Data: < &#147; &#174;\           > 10 93 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025CAE008D80, 16 bytes long.
 Data: <&#232;&#146; &#174;\           > E8 92 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025CAE008740, 16 bytes long.
 Data: <&#192;&#146; &#174;\           > C0 92 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025CAE008FB0, 16 bytes long.
 Data: < Y &#174;\           > 00 59 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025CAE005900, 40 bytes long.
 Data: <&#176;  &#174;\   &#208; Q&#176;\   > B0 8F 00 AE 5C 02 00 00 D0 0E 51 B0 5C 02 00 00 
{280} normal block at 0x0000025CAE0084C0, 16 bytes long.
 Data: <&#160;&#146; &#174;\           > A0 92 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025CAE008330, 16 bytes long.
 Data: <x&#146; &#174;\           > 78 92 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025CAE006270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{277} normal block at 0x0000025CAE008E20, 16 bytes long.
 Data: <P&#146; &#174;\           > 50 92 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CAE009250, 992 bytes long.
 Data: < &#142; &#174;\   pb &#174;\   > 20 8E 00 AE 5C 02 00 00 70 62 00 AE 5C 02 00 00 
{112} normal block at 0x0000025CAE0069F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{111} normal block at 0x0000025CADFF9B10, 16 bytes long.
 Data: <0[ &#174;\           > 30 5B 00 AE 5C 02 00 00 00 00 00 00 00 00 00 00 
{110} normal block at 0x0000025CAE005B30, 40 bytes long.
 Data: < &#155;&#255;&#173;\   &#240;i &#174;\   > 10 9B FF AD 5C 02 00 00 F0 69 00 AE 5C 02 00 00 
{89} normal block at 0x0000025CADFFA100, 16 bytes long.
 Data: < &#234;&#202;A&#247;           > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025CADFFA010, 16 bytes long.
 Data: <@&#233;&#202;A&#247;           > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000025CADFF9A70, 16 bytes long.
 Data: <&#248;W&#199;A&#247;           > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000025CADFF9A20, 16 bytes long.
 Data: <&#216;W&#199;A&#247;           > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000025CADFF9980, 16 bytes long.
 Data: <P &#199;A&#247;           > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025CADFF9930, 16 bytes long.
 Data: <0 &#199;A&#247;           > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000025CADFFA600, 16 bytes long.
 Data: <&#224; &#199;A&#247;           > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025CADFFA0B0, 16 bytes long.
 Data: <  &#199;A&#247;           > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000025CADFF9AC0, 16 bytes long.
 Data: <p &#199;A&#247;           > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000025CADFFA4C0, 16 bytes long.
 Data: < &#192;&#197;A&#247;           > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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