Task 38621773

Name p38_2_A26_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND4953_0
Workunit 31572625
Created 20 Apr 2026, 11:19:12 UTC
Sent 20 Apr 2026, 11:19:29 UTC
Report deadline 25 Apr 2026, 11:19:29 UTC
Received 20 Apr 2026, 18:26:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 4 hours 45 min 34 sec
CPU time 4 hours 33 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.43 MB
Peak swap size 9.92 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:43:03 (28260): wrapper (7.9.26016): starting
22:43:03 (28260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
22:43:06 (28260): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:43:06 (28260): 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\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 'D:\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
03:23:46 (28260): C:/Windows/system32/cmd.exe exited; CPU time 16409.859375
03:23:46 (28260): 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: 264811825 bytes.
Dumping objects ->
{3835582} normal block at 0x0000028FA11C5900, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x0000028FA33962E0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x0000028FA3396940, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x0000028FA3395C20, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x0000028FA33959E0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x0000028FA11C57B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x0000028FA121C5D0, 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) : {3835493} normal block at 0x0000028FA11BE190, 8 bytes long.
 Data: <  r&#161;    > 00 00 72 A1 8F 02 00 00 
{3834771} normal block at 0x0000028FA121C500, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000028FA11BE5F0, 8 bytes long.
 Data: <&#176;  &#161;    > B0 E0 1A A1 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000028FA11B0070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000028FA11B2AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000028FA11C69C0, 16 bytes long.
 Data: < s &#161;            > 98 73 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028FA11C6970, 16 bytes long.
 Data: <ps &#161;            > 70 73 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028FA11C0790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000028FA11C60B0, 16 bytes long.
 Data: <Hs &#161;            > 48 73 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028FA11C65B0, 16 bytes long.
 Data: < s &#161;            > 20 73 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028FA11C7000, 16 bytes long.
 Data: < r &#161;            > F8 72 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028FA11C6F10, 16 bytes long.
 Data: <&#208;r &#161;            > D0 72 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028FA11C5820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000028FA11C6790, 16 bytes long.
 Data: <   &#161;            > 98 1B 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028FA11BFD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000028FA11C6EC0, 16 bytes long.
 Data: <p  &#161;            > 70 1B 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028FA11C6150, 16 bytes long.
 Data: <H  &#161;            > 48 1B 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028FA11C6BA0, 16 bytes long.
 Data: <   &#161;            > 20 1B 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028FA11C66F0, 16 bytes long.
 Data: <   &#161;            > F8 1A 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028FA11C6510, 16 bytes long.
 Data: <&#208;  &#161;            > D0 1A 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028FA11C6E70, 16 bytes long.
 Data: <&#168;  &#161;            > A8 1A 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028FA11C0910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000028FA11C6420, 16 bytes long.
 Data: <   &#161;            > 80 1A 1B A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028FA11B1A80, 320 bytes long.
 Data: < d &#161;     	 &#161;    > 20 64 1C A1 8F 02 00 00 10 09 1C A1 8F 02 00 00 
{280} normal block at 0x0000028FA11C6E20, 16 bytes long.
 Data: <&#176;r &#161;            > B0 72 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028FA11C6920, 16 bytes long.
 Data: < r &#161;            > 88 72 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028FA11BFFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000028FA11C6290, 16 bytes long.
 Data: <`r &#161;            > 60 72 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028FA11C02B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000028FA11C6FB0, 16 bytes long.
 Data: <&#168;q &#161;            > A8 71 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028FA11C6600, 16 bytes long.
 Data: < q &#161;            > 80 71 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028FA11C67E0, 16 bytes long.
 Data: <Xq &#161;            > 58 71 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028FA11C6100, 16 bytes long.
 Data: <0q &#161;            > 30 71 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028FA11C6740, 16 bytes long.
 Data: < q &#161;            > 08 71 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028FA11C68D0, 16 bytes long.
 Data: < p &#161;            > E0 70 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028FA11C6F60, 16 bytes long.
 Data: < Y &#161;            > E0 59 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028FA11C59E0, 40 bytes long.
 Data: <`o &#161;    &#176;W &#161;    > 60 6F 1C A1 8F 02 00 00 B0 57 1C A1 8F 02 00 00 
{266} normal block at 0x0000028FA11C6650, 16 bytes long.
 Data: <&#192;p &#161;            > C0 70 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028FA11C66A0, 16 bytes long.
 Data: < p &#161;            > 98 70 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028FA11BFEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000028FA11C6C90, 16 bytes long.
 Data: <pp &#161;            > 70 70 1C A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028FA11C7070, 992 bytes long.
 Data: < l &#161;       &#161;    > 90 6C 1C A1 8F 02 00 00 F0 FE 1B A1 8F 02 00 00 
{98} normal block at 0x0000028FA11C0250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000028FA11BE140, 16 bytes long.
 Data: < &#220; &#161;            > 10 DC 1A A1 8F 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000028FA11ADC10, 40 bytes long.
 Data: <@  &#161;    P  &#161;    > 40 E1 1B A1 8F 02 00 00 50 02 1C A1 8F 02 00 00 
{73} normal block at 0x0000028FA11BE0A0, 16 bytes long.
 Data: <                > 80 EA 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028FA11BDF60, 16 bytes long.
 Data: <@               > 40 E9 1E 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028FA11BDBF0, 16 bytes long.
 Data: < W              > F8 57 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028FA11BD830, 16 bytes long.
 Data: <&#216;W              > D8 57 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028FA11BDF10, 16 bytes long.
 Data: <P               > 50 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028FA11BE370, 16 bytes long.
 Data: <0               > 30 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028FA11BE050, 16 bytes long.
 Data: <                > E0 02 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028FA11BE410, 16 bytes long.
 Data: <                > 10 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028FA11BDC90, 16 bytes long.
 Data: <p               > 70 04 1B 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028FA11BE780, 16 bytes long.
 Data: < &#192;              > 18 C0 19 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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