Task 38617928

Name p38_2_A04_A15_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND4667_3
Workunit 31568297
Created 18 Apr 2026, 8:33:48 UTC
Sent 18 Apr 2026, 8:33:51 UTC
Report deadline 23 Apr 2026, 8:33:51 UTC
Received 18 Apr 2026, 13:10:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648117
Run time 4 hours 34 min 28 sec
CPU time 3 hours 16 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 32,127.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.02 MB
Peak swap size 6.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:36:11 (22084): wrapper (7.9.26016): starting
10:36:11 (22084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
10:36:18 (22084): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:36:18 (22084): 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 'E:\BOINC\data\slots\16\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 'E:\BOINC\data\slots\16\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
15:08:51 (22084): C:/Windows/system32/cmd.exe exited; CPU time 11792.703125
15:08:51 (22084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 266802131 bytes.
Dumping objects ->
{3835253} normal block at 0x0000026AF7A0D730, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835242} normal block at 0x0000026AF7AA0AE0, 32 bytes long.
 Data: <HOME=E:\BOINC\da> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835231} normal block at 0x0000026AF7AA1080, 32 bytes long.
 Data: <TMP=E:\BOINC\dat> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835220} normal block at 0x0000026AF7AA0540, 32 bytes long.
 Data: <TEMP=E:\BOINC\da> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835209} normal block at 0x0000026AF7AA0360, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835178} normal block at 0x0000026AF7A0D500, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835167} normal block at 0x0000026AF7A6F8F0, 102 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) : {3835163} normal block at 0x0000026AF5C9E370, 8 bytes long.
 Data: <   &#246;j   > 00 00 1A F6 6A 02 00 00 
{3834558} normal block at 0x0000026AF7A6F840, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000026AF5C9D740, 8 bytes long.
 Data: <&#224;&#222;&#200;&#245;j   > E0 DE C8 F5 6A 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000026AF5C91740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000026AF5C92950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000026AF5CA6D00, 16 bytes long.
 Data: < s&#202;&#245;j           > 18 73 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000026AF5CA6A80, 16 bytes long.
 Data: <&#240;r&#202;&#245;j           > F0 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000026AF5CA0930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000026AF5CA6F80, 16 bytes long.
 Data: <&#200;r&#202;&#245;j           > C8 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000026AF5CA69E0, 16 bytes long.
 Data: <&#160;r&#202;&#245;j           > A0 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026AF5CA6C60, 16 bytes long.
 Data: <xr&#202;&#245;j           > 78 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026AF5CA6F30, 16 bytes long.
 Data: <Pr&#202;&#245;j           > 50 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026AF5CA4680, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000026AF5CA6C10, 16 bytes long.
 Data: <8&#205;&#200;&#245;j           > 38 CD C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026AF5C9FE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000026AF5CA6990, 16 bytes long.
 Data: < &#205;&#200;&#245;j           > 10 CD C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026AF5CA6670, 16 bytes long.
 Data: <&#232;&#204;&#200;&#245;j           > E8 CC C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026AF5CA60D0, 16 bytes long.
 Data: <&#192;&#204;&#200;&#245;j           > C0 CC C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026AF5CA68F0, 16 bytes long.
 Data: < &#204;&#200;&#245;j           > 98 CC C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026AF5CA6620, 16 bytes long.
 Data: <p&#204;&#200;&#245;j           > 70 CC C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026AF5CA6E90, 16 bytes long.
 Data: <H&#204;&#200;&#245;j           > 48 CC C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026AF5CA07B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000026AF5CA6A30, 16 bytes long.
 Data: < &#204;&#200;&#245;j           > 20 CC C8 F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026AF5C8CC20, 320 bytes long.
 Data: <0j&#202;&#245;j   &#176; &#202;&#245;j   > 30 6A CA F5 6A 02 00 00 B0 07 CA F5 6A 02 00 00 
{283} normal block at 0x0000026AF5CA6800, 16 bytes long.
 Data: <0r&#202;&#245;j           > 30 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026AF5CA64E0, 16 bytes long.
 Data: < r&#202;&#245;j           > 08 72 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026AF5CA0210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000026AF5CA6760, 16 bytes long.
 Data: <&#224;q&#202;&#245;j           > E0 71 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026AF5CA01B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000026AF5CA67B0, 16 bytes long.
 Data: <(q&#202;&#245;j           > 28 71 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026AF5CA6530, 16 bytes long.
 Data: < q&#202;&#245;j           > 00 71 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026AF5CA65D0, 16 bytes long.
 Data: <&#216;p&#202;&#245;j           > D8 70 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026AF5CA6850, 16 bytes long.
 Data: <&#176;p&#202;&#245;j           > B0 70 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026AF5CA6440, 16 bytes long.
 Data: < p&#202;&#245;j           > 88 70 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026AF5CA63F0, 16 bytes long.
 Data: <`p&#202;&#245;j           > 60 70 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026AF5CA6030, 16 bytes long.
 Data: < I&#202;&#245;j           > 90 49 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026AF5CA4990, 40 bytes long.
 Data: <0`&#202;&#245;j    &#213;&#160;&#247;j   > 30 60 CA F5 6A 02 00 00 00 D5 A0 F7 6A 02 00 00 
{269} normal block at 0x0000026AF5CA63A0, 16 bytes long.
 Data: <@p&#202;&#245;j           > 40 70 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026AF5CA6BC0, 16 bytes long.
 Data: < p&#202;&#245;j           > 18 70 CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026AF5C9FF70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000026AF5CA6350, 16 bytes long.
 Data: <&#240;o&#202;&#245;j           > F0 6F CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026AF5CA6FF0, 992 bytes long.
 Data: <Pc&#202;&#245;j   p &#201;&#245;j   > 50 63 CA F5 6A 02 00 00 70 FF C9 F5 6A 02 00 00 
{101} normal block at 0x0000026AF5CA0870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000026AF5C9DB50, 16 bytes long.
 Data: <&#224;J&#202;&#245;j           > E0 4A CA F5 6A 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000026AF5CA4AE0, 40 bytes long.
 Data: <P&#219;&#201;&#245;j   p &#202;&#245;j   > 50 DB C9 F5 6A 02 00 00 70 08 CA F5 6A 02 00 00 
{78} normal block at 0x0000026AF5C9E0A0, 16 bytes long.
 Data: < &#234;&#248;i&#246;           > 80 EA F8 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000026AF5C9DF60, 16 bytes long.
 Data: <@&#233;&#248;i&#246;           > 40 E9 F8 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000026AF5C9DCE0, 16 bytes long.
 Data: <&#248;W&#245;i&#246;           > F8 57 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000026AF5C9D790, 16 bytes long.
 Data: <&#216;W&#245;i&#246;           > D8 57 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000026AF5C9E3C0, 16 bytes long.
 Data: <P &#245;i&#246;           > 50 04 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026AF5C9E640, 16 bytes long.
 Data: <0 &#245;i&#246;           > 30 04 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026AF5C9E5F0, 16 bytes long.
 Data: <&#224; &#245;i&#246;           > E0 02 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026AF5C9E190, 16 bytes long.
 Data: <  &#245;i&#246;           > 10 04 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026AF5C9E140, 16 bytes long.
 Data: <p &#245;i&#246;           > 70 04 F5 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026AF5C9DAB0, 16 bytes long.
 Data: < &#192;&#243;i&#246;           > 18 C0 F3 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra