Task 38609764

Name p38_A31_A33_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8490_0
Workunit 31562768
Created 15 Apr 2026, 2:45:51 UTC
Sent 15 Apr 2026, 2:45:58 UTC
Report deadline 20 Apr 2026, 2:45:58 UTC
Received 16 Apr 2026, 1:05:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 4 hours 22 min 38 sec
CPU time 4 hours 22 min 38 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 720.52 MB
Peak swap size 12.99 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:03:17 (35404): wrapper (7.9.26016): starting
22:03:17 (35404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
22:03:18 (35404): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:03:18 (35404): 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\4\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\4\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
03:02:27 (35404): C:/Windows/system32/cmd.exe exited; CPU time 15758.593750
03:02:27 (35404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 604945519 bytes.
Dumping objects ->
{3835557} normal block at 0x00000207C8D74950, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x00000207CABA5C10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x00000207CABA6210, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x00000207CABA6090, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x00000207CABA6630, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x00000207C8D748E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x00000207C8DDA6F0, 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) : {3835468} normal block at 0x00000207C8D6D2D0, 8 bytes long.
 Data: <  2&#201;    > 00 00 32 C9 07 02 00 00 
{3834691} normal block at 0x00000207C8DDA140, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000207C8D6DD70, 8 bytes long.
 Data: < &#215;&#213;&#200;    > 10 D7 D5 C8 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000207C8D60B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000207C8D61A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000207C8D75F10, 16 bytes long.
 Data: < f&#215;&#200;            > 18 66 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000207C8D75880, 16 bytes long.
 Data: <&#240;e&#215;&#200;            > F0 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207C8D715E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000207C8D75EC0, 16 bytes long.
 Data: <&#200;e&#215;&#200;            > C8 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207C8D75560, 16 bytes long.
 Data: <&#160;e&#215;&#200;            > A0 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000207C8D75DD0, 16 bytes long.
 Data: <xe&#215;&#200;            > 78 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207C8D76280, 16 bytes long.
 Data: <Pe&#215;&#200;            > 50 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000207C8D74CD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000207C8D75E70, 16 bytes long.
 Data: <H &#214;&#200;            > 48 07 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207C8D70AA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000207C8D75A10, 16 bytes long.
 Data: <  &#214;&#200;            > 20 07 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207C8D76050, 16 bytes long.
 Data: <&#248; &#214;&#200;            > F8 06 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207C8D75D80, 16 bytes long.
 Data: <&#208; &#214;&#200;            > D0 06 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207C8D75D30, 16 bytes long.
 Data: <&#168; &#214;&#200;            > A8 06 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000207C8D75470, 16 bytes long.
 Data: <  &#214;&#200;            > 80 06 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207C8D75510, 16 bytes long.
 Data: <X &#214;&#200;            > 58 06 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207C8D712E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000207C8D75CE0, 16 bytes long.
 Data: <0 &#214;&#200;            > 30 06 D6 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207C8D60630, 320 bytes long.
 Data: <&#224;\&#215;&#200;    &#224; &#215;&#200;    > E0 5C D7 C8 07 02 00 00 E0 12 D7 C8 07 02 00 00 
{277} normal block at 0x00000207C8D76000, 16 bytes long.
 Data: <0e&#215;&#200;            > 30 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207C8D76230, 16 bytes long.
 Data: < e&#215;&#200;            > 08 65 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000207C8D70DA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000207C8D75AB0, 16 bytes long.
 Data: <&#224;d&#215;&#200;            > E0 64 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207C8D70FE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000207C8D75B00, 16 bytes long.
 Data: <(d&#215;&#200;            > 28 64 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207C8D76190, 16 bytes long.
 Data: < d&#215;&#200;            > 00 64 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207C8D75C90, 16 bytes long.
 Data: <&#216;c&#215;&#200;            > D8 63 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000207C8D757E0, 16 bytes long.
 Data: <&#176;c&#215;&#200;            > B0 63 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207C8D75330, 16 bytes long.
 Data: < c&#215;&#200;            > 88 63 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207C8D75650, 16 bytes long.
 Data: <`c&#215;&#200;            > 60 63 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207C8D760F0, 16 bytes long.
 Data: < N&#215;&#200;            > 20 4E D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207C8D74E20, 40 bytes long.
 Data: <&#240;`&#215;&#200;    &#224;H&#215;&#200;    > F0 60 D7 C8 07 02 00 00 E0 48 D7 C8 07 02 00 00 
{263} normal block at 0x00000207C8D75BA0, 16 bytes long.
 Data: <@c&#215;&#200;            > 40 63 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207C8D75BF0, 16 bytes long.
 Data: < c&#215;&#200;            > 18 63 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000207C8D70B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000207C8D759C0, 16 bytes long.
 Data: <&#240;b&#215;&#200;            > F0 62 D7 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000207C8D762F0, 992 bytes long.
 Data: <&#192;Y&#215;&#200;      &#215;&#200;    > C0 59 D7 C8 07 02 00 00 00 0B D7 C8 07 02 00 00 
{95} normal block at 0x00000207C8D70860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000207C8D6DD20, 16 bytes long.
 Data: <P&#238;&#213;&#200;            > 50 EE D5 C8 07 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000207C8D5EE50, 40 bytes long.
 Data: < &#221;&#214;&#200;    ` &#215;&#200;    > 20 DD D6 C8 07 02 00 00 60 08 D7 C8 07 02 00 00 
{72} normal block at 0x00000207C8D6CF60, 16 bytes long.
 Data: < &#234;&#180;&#184;&#247;           > 80 EA B4 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000207C8D6DC30, 16 bytes long.
 Data: <@&#233;&#180;&#184;&#247;           > 40 E9 B4 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000207C8D6DCD0, 16 bytes long.
 Data: <&#248;W&#177;&#184;&#247;           > F8 57 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000207C8D6D6E0, 16 bytes long.
 Data: <&#216;W&#177;&#184;&#247;           > D8 57 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207C8D6D640, 16 bytes long.
 Data: <P &#177;&#184;&#247;           > 50 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207C8D6D550, 16 bytes long.
 Data: <0 &#177;&#184;&#247;           > 30 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207C8D6D230, 16 bytes long.
 Data: <&#224; &#177;&#184;&#247;           > E0 02 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000207C8D6DAF0, 16 bytes long.
 Data: <  &#177;&#184;&#247;           > 10 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000207C8D6DC80, 16 bytes long.
 Data: <p &#177;&#184;&#247;           > 70 04 B1 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000207C8D6D9B0, 16 bytes long.
 Data: < &#192;&#175;&#184;&#247;           > 18 C0 AF B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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