Task 38623184

Name hif2a_A28_A15_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3322_1
Workunit 31565067
Created 21 Apr 2026, 7:32:26 UTC
Sent 21 Apr 2026, 7:32:34 UTC
Report deadline 26 Apr 2026, 7:32:34 UTC
Received 21 Apr 2026, 10:06:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 2 hours 26 min 48 sec
CPU time 2 hours 19 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.89 MB
Peak swap size 5.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:34:28 (14172): wrapper (7.9.26016): starting
09:34:28 (14172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
09:34:29 (14172): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:34:29 (14172): 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\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 'E:\Boinc\Data\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
12:05:00 (14172): C:/Windows/system32/cmd.exe exited; CPU time 8365.640625
12:05:00 (14172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 154983145 bytes.
Dumping objects ->
{3835549} normal block at 0x0000024A48FD4DD0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x0000024A4ACC7230, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x0000024A4ACC6390, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x0000024A4ACC7170, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x0000024A4ACC72F0, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x0000024A48FD4C80, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x0000024A48FC1880, 255 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) : {3835460} normal block at 0x0000024A48FCE230, 8 bytes long.
 Data: <  DIJ   > 00 00 44 49 4A 02 00 00 
{3834710} normal block at 0x0000024A48FC0D40, 255 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 0x0000024A48FCD830, 8 bytes long.
 Data: <0I&#205;JJ   > 30 49 CD 4A 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024A48FC1740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024A48FC1C10, 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 0x0000024A48FD5B60, 16 bytes long.
 Data: <Xo&#253;HJ           > 58 6F FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024A48FD6A10, 16 bytes long.
 Data: <0o&#253;HJ           > 30 6F FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024A48FD04A0, 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 0x0000024A48FD66F0, 16 bytes long.
 Data: < o&#253;HJ           > 08 6F FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024A48FD6830, 16 bytes long.
 Data: <&#224;n&#253;HJ           > E0 6E FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024A48FD6470, 16 bytes long.
 Data: <&#184;n&#253;HJ           > B8 6E FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024A48FD66A0, 16 bytes long.
 Data: < n&#253;HJ           > 90 6E FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024A48FD4F20, 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 0x0000024A48FD5ED0, 16 bytes long.
 Data: <&#232;&#245;&#251;HJ           > E8 F5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024A48FCFDE0, 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 0x0000024A48FD69C0, 16 bytes long.
 Data: <&#192;&#245;&#251;HJ           > C0 F5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024A48FD6420, 16 bytes long.
 Data: < &#245;&#251;HJ           > 98 F5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024A48FD61F0, 16 bytes long.
 Data: <p&#245;&#251;HJ           > 70 F5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024A48FD6790, 16 bytes long.
 Data: <H&#245;&#251;HJ           > 48 F5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024A48FD6650, 16 bytes long.
 Data: < &#245;&#251;HJ           > 20 F5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024A48FD5CA0, 16 bytes long.
 Data: <&#248;&#244;&#251;HJ           > F8 F4 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024A48FCFCC0, 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 0x0000024A48FD5B10, 16 bytes long.
 Data: <&#208;&#244;&#251;HJ           > D0 F4 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024A48FBF4D0, 320 bytes long.
 Data: < [&#253;HJ   &#192;&#252;&#252;HJ   > 10 5B FD 48 4A 02 00 00 C0 FC FC 48 4A 02 00 00 
{277} normal block at 0x0000024A48FD65B0, 16 bytes long.
 Data: <pn&#253;HJ           > 70 6E FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024A48FD63D0, 16 bytes long.
 Data: <Hn&#253;HJ           > 48 6E FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024A48FCF8A0, 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 0x0000024A48FD6380, 16 bytes long.
 Data: < n&#253;HJ           > 20 6E FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024A48FCFC60, 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 0x0000024A48FD5E30, 16 bytes long.
 Data: <hm&#253;HJ           > 68 6D FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024A48FD6150, 16 bytes long.
 Data: <@m&#253;HJ           > 40 6D FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024A48FD68D0, 16 bytes long.
 Data: < m&#253;HJ           > 18 6D FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024A48FD61A0, 16 bytes long.
 Data: <&#240;l&#253;HJ           > F0 6C FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024A48FD6560, 16 bytes long.
 Data: <&#200;l&#253;HJ           > C8 6C FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024A48FD5C50, 16 bytes long.
 Data: <&#160;l&#253;HJ           > A0 6C FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024A48FD6330, 16 bytes long.
 Data: < S&#253;HJ           > 10 53 FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024A48FD5310, 40 bytes long.
 Data: <0c&#253;HJ    L&#253;HJ   > 30 63 FD 48 4A 02 00 00 80 4C FD 48 4A 02 00 00 
{263} normal block at 0x0000024A48FD64C0, 16 bytes long.
 Data: < l&#253;HJ           > 80 6C FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024A48FD5F70, 16 bytes long.
 Data: <Xl&#253;HJ           > 58 6C FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024A48FD01A0, 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 0x0000024A48FD62E0, 16 bytes long.
 Data: <0l&#253;HJ           > 30 6C FD 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024A48FD6C30, 992 bytes long.
 Data: <&#224;b&#253;HJ   &#160; &#253;HJ   > E0 62 FD 48 4A 02 00 00 A0 01 FD 48 4A 02 00 00 
{95} normal block at 0x0000024A48FCFAE0, 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 0x0000024A48FCE2D0, 16 bytes long.
 Data: <&#240;&#213;&#251;HJ           > F0 D5 FB 48 4A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024A48FBD5F0, 40 bytes long.
 Data: <&#208;&#226;&#252;HJ   &#224;&#250;&#252;HJ   > D0 E2 FC 48 4A 02 00 00 E0 FA FC 48 4A 02 00 00 
{72} normal block at 0x0000024A48FCD920, 16 bytes long.
 Data: < &#234;$ &#247;           > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024A48FCE3C0, 16 bytes long.
 Data: <@&#233;$ &#247;           > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024A48FCDB50, 16 bytes long.
 Data: <&#248;W! &#247;           > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024A48FCDEC0, 16 bytes long.
 Data: <&#216;W! &#247;           > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024A48FCDDD0, 16 bytes long.
 Data: <P ! &#247;           > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024A48FCD880, 16 bytes long.
 Data: <0 ! &#247;           > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024A48FCD5B0, 16 bytes long.
 Data: <&#224; ! &#247;           > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024A48FCE280, 16 bytes long.
 Data: <  ! &#247;           > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024A48FCE1E0, 16 bytes long.
 Data: <p ! &#247;           > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024A48FCE500, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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